The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study
Using density functional theory, the effects of P, Al, and Ga atoms doping on electronic structure of boraphene ($ B_{36} $) were investigated. The results show the highest change in electronic structure of doped-$ B_{36} $ systems belongs to Al-$ B_{36} $ structures wherein the gap energy of the sy...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Arabieh, Masoud [verfasserIn] Zahedi, Mansour [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2021 |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
Enthalten in: Journal of molecular modeling - Berlin : Springer, 1995, 27(2021), 2 vom: 26. Jan. |
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| Übergeordnetes Werk: |
volume:27 ; year:2021 ; number:2 ; day:26 ; month:01 |
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| DOI / URN: |
10.1007/s00894-021-04684-6 |
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| Katalog-ID: |
SPR042875358 |
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| 245 | 1 | 4 | |a The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study |
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| 520 | |a Using density functional theory, the effects of P, Al, and Ga atoms doping on electronic structure of boraphene ($ B_{36} $) were investigated. The results show the highest change in electronic structure of doped-$ B_{36} $ systems belongs to Al-$ B_{36} $ structures wherein the gap energy of the system is decreased by 17.92%. DOS diagrams and absorption spectra of doped $ B_{36} $ are compared to pristine and discussed. The capability of pristine and modified $ B_{36} $ in the field of detection/adsorption of HF molecule has been evaluated. The calculated values of adsorption energies of 0.13, 0.63, 0.24, and 0.16 eV for adsorption of HF on pristine, Al-, Ga-, and P-$ B_{36} $ and related DOS diagrams reveal that these systems are not superior host materials for detection/adsorption applications. It was found that the external electric field could increase the interaction between HF and $ B_{36} $ systems leading to suggesting Al-$ B_{36} $ as proper candidate for HF removal applications. Graphical abstract | ||
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| 650 | 4 | |a Doping |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a DFT |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Electric field |7 (dpeaa)DE-He213 | |
| 700 | 1 | |a Zahedi, Mansour |e verfasserin |4 aut | |
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10.1007/s00894-021-04684-6 doi (DE-627)SPR042875358 (DE-599)SPRs00894-021-04684-6-e (SPR)s00894-021-04684-6-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Arabieh, Masoud verfasserin aut The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Using density functional theory, the effects of P, Al, and Ga atoms doping on electronic structure of boraphene ($ B_{36} $) were investigated. The results show the highest change in electronic structure of doped-$ B_{36} $ systems belongs to Al-$ B_{36} $ structures wherein the gap energy of the system is decreased by 17.92%. DOS diagrams and absorption spectra of doped $ B_{36} $ are compared to pristine and discussed. The capability of pristine and modified $ B_{36} $ in the field of detection/adsorption of HF molecule has been evaluated. The calculated values of adsorption energies of 0.13, 0.63, 0.24, and 0.16 eV for adsorption of HF on pristine, Al-, Ga-, and P-$ B_{36} $ and related DOS diagrams reveal that these systems are not superior host materials for detection/adsorption applications. It was found that the external electric field could increase the interaction between HF and $ B_{36} $ systems leading to suggesting Al-$ B_{36} $ as proper candidate for HF removal applications. Graphical abstract Boraphene (dpeaa)DE-He213 Hydrogen fluoride (dpeaa)DE-He213 Doping (dpeaa)DE-He213 DFT (dpeaa)DE-He213 Electric field (dpeaa)DE-He213 Zahedi, Mansour verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 27(2021), 2 vom: 26. Jan. (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:27 year:2021 number:2 day:26 month:01 https://dx.doi.org/10.1007/s00894-021-04684-6 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-PHA SSG-OPC-ASE GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE 44.42 ASE AR 27 2021 2 26 01 |
| spelling |
10.1007/s00894-021-04684-6 doi (DE-627)SPR042875358 (DE-599)SPRs00894-021-04684-6-e (SPR)s00894-021-04684-6-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Arabieh, Masoud verfasserin aut The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Using density functional theory, the effects of P, Al, and Ga atoms doping on electronic structure of boraphene ($ B_{36} $) were investigated. The results show the highest change in electronic structure of doped-$ B_{36} $ systems belongs to Al-$ B_{36} $ structures wherein the gap energy of the system is decreased by 17.92%. DOS diagrams and absorption spectra of doped $ B_{36} $ are compared to pristine and discussed. The capability of pristine and modified $ B_{36} $ in the field of detection/adsorption of HF molecule has been evaluated. The calculated values of adsorption energies of 0.13, 0.63, 0.24, and 0.16 eV for adsorption of HF on pristine, Al-, Ga-, and P-$ B_{36} $ and related DOS diagrams reveal that these systems are not superior host materials for detection/adsorption applications. It was found that the external electric field could increase the interaction between HF and $ B_{36} $ systems leading to suggesting Al-$ B_{36} $ as proper candidate for HF removal applications. Graphical abstract Boraphene (dpeaa)DE-He213 Hydrogen fluoride (dpeaa)DE-He213 Doping (dpeaa)DE-He213 DFT (dpeaa)DE-He213 Electric field (dpeaa)DE-He213 Zahedi, Mansour verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 27(2021), 2 vom: 26. Jan. (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:27 year:2021 number:2 day:26 month:01 https://dx.doi.org/10.1007/s00894-021-04684-6 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-PHA SSG-OPC-ASE GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE 44.42 ASE AR 27 2021 2 26 01 |
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10.1007/s00894-021-04684-6 doi (DE-627)SPR042875358 (DE-599)SPRs00894-021-04684-6-e (SPR)s00894-021-04684-6-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Arabieh, Masoud verfasserin aut The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Using density functional theory, the effects of P, Al, and Ga atoms doping on electronic structure of boraphene ($ B_{36} $) were investigated. The results show the highest change in electronic structure of doped-$ B_{36} $ systems belongs to Al-$ B_{36} $ structures wherein the gap energy of the system is decreased by 17.92%. DOS diagrams and absorption spectra of doped $ B_{36} $ are compared to pristine and discussed. The capability of pristine and modified $ B_{36} $ in the field of detection/adsorption of HF molecule has been evaluated. The calculated values of adsorption energies of 0.13, 0.63, 0.24, and 0.16 eV for adsorption of HF on pristine, Al-, Ga-, and P-$ B_{36} $ and related DOS diagrams reveal that these systems are not superior host materials for detection/adsorption applications. It was found that the external electric field could increase the interaction between HF and $ B_{36} $ systems leading to suggesting Al-$ B_{36} $ as proper candidate for HF removal applications. Graphical abstract Boraphene (dpeaa)DE-He213 Hydrogen fluoride (dpeaa)DE-He213 Doping (dpeaa)DE-He213 DFT (dpeaa)DE-He213 Electric field (dpeaa)DE-He213 Zahedi, Mansour verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 27(2021), 2 vom: 26. Jan. (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:27 year:2021 number:2 day:26 month:01 https://dx.doi.org/10.1007/s00894-021-04684-6 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-PHA SSG-OPC-ASE GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE 44.42 ASE AR 27 2021 2 26 01 |
| allfieldsGer |
10.1007/s00894-021-04684-6 doi (DE-627)SPR042875358 (DE-599)SPRs00894-021-04684-6-e (SPR)s00894-021-04684-6-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Arabieh, Masoud verfasserin aut The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Using density functional theory, the effects of P, Al, and Ga atoms doping on electronic structure of boraphene ($ B_{36} $) were investigated. The results show the highest change in electronic structure of doped-$ B_{36} $ systems belongs to Al-$ B_{36} $ structures wherein the gap energy of the system is decreased by 17.92%. DOS diagrams and absorption spectra of doped $ B_{36} $ are compared to pristine and discussed. The capability of pristine and modified $ B_{36} $ in the field of detection/adsorption of HF molecule has been evaluated. The calculated values of adsorption energies of 0.13, 0.63, 0.24, and 0.16 eV for adsorption of HF on pristine, Al-, Ga-, and P-$ B_{36} $ and related DOS diagrams reveal that these systems are not superior host materials for detection/adsorption applications. It was found that the external electric field could increase the interaction between HF and $ B_{36} $ systems leading to suggesting Al-$ B_{36} $ as proper candidate for HF removal applications. Graphical abstract Boraphene (dpeaa)DE-He213 Hydrogen fluoride (dpeaa)DE-He213 Doping (dpeaa)DE-He213 DFT (dpeaa)DE-He213 Electric field (dpeaa)DE-He213 Zahedi, Mansour verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 27(2021), 2 vom: 26. Jan. (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:27 year:2021 number:2 day:26 month:01 https://dx.doi.org/10.1007/s00894-021-04684-6 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-PHA SSG-OPC-ASE GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE 44.42 ASE AR 27 2021 2 26 01 |
| allfieldsSound |
10.1007/s00894-021-04684-6 doi (DE-627)SPR042875358 (DE-599)SPRs00894-021-04684-6-e (SPR)s00894-021-04684-6-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Arabieh, Masoud verfasserin aut The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Using density functional theory, the effects of P, Al, and Ga atoms doping on electronic structure of boraphene ($ B_{36} $) were investigated. The results show the highest change in electronic structure of doped-$ B_{36} $ systems belongs to Al-$ B_{36} $ structures wherein the gap energy of the system is decreased by 17.92%. DOS diagrams and absorption spectra of doped $ B_{36} $ are compared to pristine and discussed. The capability of pristine and modified $ B_{36} $ in the field of detection/adsorption of HF molecule has been evaluated. The calculated values of adsorption energies of 0.13, 0.63, 0.24, and 0.16 eV for adsorption of HF on pristine, Al-, Ga-, and P-$ B_{36} $ and related DOS diagrams reveal that these systems are not superior host materials for detection/adsorption applications. It was found that the external electric field could increase the interaction between HF and $ B_{36} $ systems leading to suggesting Al-$ B_{36} $ as proper candidate for HF removal applications. Graphical abstract Boraphene (dpeaa)DE-He213 Hydrogen fluoride (dpeaa)DE-He213 Doping (dpeaa)DE-He213 DFT (dpeaa)DE-He213 Electric field (dpeaa)DE-He213 Zahedi, Mansour verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 27(2021), 2 vom: 26. Jan. (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:27 year:2021 number:2 day:26 month:01 https://dx.doi.org/10.1007/s00894-021-04684-6 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-PHA SSG-OPC-ASE GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE 44.42 ASE AR 27 2021 2 26 01 |
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Enthalten in Journal of molecular modeling 27(2021), 2 vom: 26. Jan. volume:27 year:2021 number:2 day:26 month:01 |
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Boraphene Hydrogen fluoride Doping DFT Electric field |
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Arabieh, Masoud @@aut@@ Zahedi, Mansour @@aut@@ |
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2021-01-26T00:00:00Z |
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<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">SPR042875358</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230519194854.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">210127s2021 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1007/s00894-021-04684-6</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)SPR042875358</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)SPRs00894-021-04684-6-e</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(SPR)s00894-021-04684-6-e</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">540</subfield><subfield code="q">ASE</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">35.00</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">44.42</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Arabieh, Masoud</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="4"><subfield code="a">The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2021</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Using density functional theory, the effects of P, Al, and Ga atoms doping on electronic structure of boraphene ($ B_{36} $) were investigated. The results show the highest change in electronic structure of doped-$ B_{36} $ systems belongs to Al-$ B_{36} $ structures wherein the gap energy of the system is decreased by 17.92%. DOS diagrams and absorption spectra of doped $ B_{36} $ are compared to pristine and discussed. The capability of pristine and modified $ B_{36} $ in the field of detection/adsorption of HF molecule has been evaluated. The calculated values of adsorption energies of 0.13, 0.63, 0.24, and 0.16 eV for adsorption of HF on pristine, Al-, Ga-, and P-$ B_{36} $ and related DOS diagrams reveal that these systems are not superior host materials for detection/adsorption applications. It was found that the external electric field could increase the interaction between HF and $ B_{36} $ systems leading to suggesting Al-$ B_{36} $ as proper candidate for HF removal applications. 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Arabieh, Masoud |
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Arabieh, Masoud ddc 540 bkl 35.00 bkl 44.42 misc Boraphene misc Hydrogen fluoride misc Doping misc DFT misc Electric field The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study |
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540 ASE 35.00 bkl 44.42 bkl The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study Boraphene (dpeaa)DE-He213 Hydrogen fluoride (dpeaa)DE-He213 Doping (dpeaa)DE-He213 DFT (dpeaa)DE-He213 Electric field (dpeaa)DE-He213 |
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ddc 540 bkl 35.00 bkl 44.42 misc Boraphene misc Hydrogen fluoride misc Doping misc DFT misc Electric field |
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The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study |
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Arabieh, Masoud |
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Arabieh, Masoud Zahedi, Mansour |
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effect of external electric field and metal impurities on the interaction of hf and boraphene: a computational study |
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The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study |
| abstract |
Using density functional theory, the effects of P, Al, and Ga atoms doping on electronic structure of boraphene ($ B_{36} $) were investigated. The results show the highest change in electronic structure of doped-$ B_{36} $ systems belongs to Al-$ B_{36} $ structures wherein the gap energy of the system is decreased by 17.92%. DOS diagrams and absorption spectra of doped $ B_{36} $ are compared to pristine and discussed. The capability of pristine and modified $ B_{36} $ in the field of detection/adsorption of HF molecule has been evaluated. The calculated values of adsorption energies of 0.13, 0.63, 0.24, and 0.16 eV for adsorption of HF on pristine, Al-, Ga-, and P-$ B_{36} $ and related DOS diagrams reveal that these systems are not superior host materials for detection/adsorption applications. It was found that the external electric field could increase the interaction between HF and $ B_{36} $ systems leading to suggesting Al-$ B_{36} $ as proper candidate for HF removal applications. Graphical abstract |
| abstractGer |
Using density functional theory, the effects of P, Al, and Ga atoms doping on electronic structure of boraphene ($ B_{36} $) were investigated. The results show the highest change in electronic structure of doped-$ B_{36} $ systems belongs to Al-$ B_{36} $ structures wherein the gap energy of the system is decreased by 17.92%. DOS diagrams and absorption spectra of doped $ B_{36} $ are compared to pristine and discussed. The capability of pristine and modified $ B_{36} $ in the field of detection/adsorption of HF molecule has been evaluated. The calculated values of adsorption energies of 0.13, 0.63, 0.24, and 0.16 eV for adsorption of HF on pristine, Al-, Ga-, and P-$ B_{36} $ and related DOS diagrams reveal that these systems are not superior host materials for detection/adsorption applications. It was found that the external electric field could increase the interaction between HF and $ B_{36} $ systems leading to suggesting Al-$ B_{36} $ as proper candidate for HF removal applications. Graphical abstract |
| abstract_unstemmed |
Using density functional theory, the effects of P, Al, and Ga atoms doping on electronic structure of boraphene ($ B_{36} $) were investigated. The results show the highest change in electronic structure of doped-$ B_{36} $ systems belongs to Al-$ B_{36} $ structures wherein the gap energy of the system is decreased by 17.92%. DOS diagrams and absorption spectra of doped $ B_{36} $ are compared to pristine and discussed. The capability of pristine and modified $ B_{36} $ in the field of detection/adsorption of HF molecule has been evaluated. The calculated values of adsorption energies of 0.13, 0.63, 0.24, and 0.16 eV for adsorption of HF on pristine, Al-, Ga-, and P-$ B_{36} $ and related DOS diagrams reveal that these systems are not superior host materials for detection/adsorption applications. It was found that the external electric field could increase the interaction between HF and $ B_{36} $ systems leading to suggesting Al-$ B_{36} $ as proper candidate for HF removal applications. Graphical abstract |
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| title_short |
The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study |
| url |
https://dx.doi.org/10.1007/s00894-021-04684-6 |
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Zahedi, Mansour |
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| doi_str |
10.1007/s00894-021-04684-6 |
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2024-07-03T15:19:36.026Z |
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| score |
7.3999033 |