BN adamantane isomers: an optical absorption spectrum study
Abstract In this work, we have systematically investigated the structural, electronic, and optical absorption properties of the boron nitride (BN) adamantane isomers (B%$_x%$N%$_{10-x}%$, with x= 4, 5 or 6), using both DFT and TD-DFT methods. These isomers were built by replacing carbon atoms of the...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Miranda, Wilson D. S. Alves [verfasserIn] Moreira, Edvan [verfasserIn] Tavares, Marcio S. [verfasserIn] Coutinho, Samir S. [verfasserIn] Gargano, Ricardo [verfasserIn] Azevedo, David L. [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: Applied physics - Berlin : Springer, 1973, 127(2021), 1 vom: Jan. |
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| Übergeordnetes Werk: |
volume:127 ; year:2021 ; number:1 ; month:01 |
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| DOI / URN: |
10.1007/s00339-020-04229-3 |
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| Katalog-ID: |
SPR042534887 |
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| 245 | 1 | 0 | |a BN adamantane isomers: an optical absorption spectrum study |
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| 520 | |a Abstract In this work, we have systematically investigated the structural, electronic, and optical absorption properties of the boron nitride (BN) adamantane isomers (B%$_x%$N%$_{10-x}%$, with x= 4, 5 or 6), using both DFT and TD-DFT methods. These isomers were built by replacing carbon atoms of the adamantane molecule by boron and nitrogen atoms and keeping all isomers in closed-shell electronic configuration. Optimized nanostructures indicate that these BN adamantane exhibit good stability. In addition, the current study indicates that the new BN-isomers have an excellent absorption in the UV-C region, and a moderate absorption in the UV-B and UV-A regions. These characteristics enable this new BN adamantane as potential candidates to be used in the development of new nano-optoelectronic devices. | ||
| 650 | 4 | |a BN adamantane |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Isomers |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Optical absorption spectra |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a UV filters |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a DFT calculations |7 (dpeaa)DE-He213 | |
| 700 | 1 | |a Moreira, Edvan |e verfasserin |4 aut | |
| 700 | 1 | |a Tavares, Marcio S. |e verfasserin |4 aut | |
| 700 | 1 | |a Coutinho, Samir S. |e verfasserin |4 aut | |
| 700 | 1 | |a Gargano, Ricardo |e verfasserin |4 aut | |
| 700 | 1 | |a Azevedo, David L. |e verfasserin |4 aut | |
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10.1007/s00339-020-04229-3 doi (DE-627)SPR042534887 (DE-599)SPRs00339-020-04229-3-e (SPR)s00339-020-04229-3-e DE-627 ger DE-627 rakwb eng 530 ASE 33.60 bkl 51.00 bkl 53.09 bkl Miranda, Wilson D. S. Alves verfasserin aut BN adamantane isomers: an optical absorption spectrum study 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract In this work, we have systematically investigated the structural, electronic, and optical absorption properties of the boron nitride (BN) adamantane isomers (B%$_x%$N%$_{10-x}%$, with x= 4, 5 or 6), using both DFT and TD-DFT methods. These isomers were built by replacing carbon atoms of the adamantane molecule by boron and nitrogen atoms and keeping all isomers in closed-shell electronic configuration. Optimized nanostructures indicate that these BN adamantane exhibit good stability. In addition, the current study indicates that the new BN-isomers have an excellent absorption in the UV-C region, and a moderate absorption in the UV-B and UV-A regions. These characteristics enable this new BN adamantane as potential candidates to be used in the development of new nano-optoelectronic devices. BN adamantane (dpeaa)DE-He213 Isomers (dpeaa)DE-He213 Optical absorption spectra (dpeaa)DE-He213 UV filters (dpeaa)DE-He213 DFT calculations (dpeaa)DE-He213 Moreira, Edvan verfasserin aut Tavares, Marcio S. verfasserin aut Coutinho, Samir S. verfasserin aut Gargano, Ricardo verfasserin aut Azevedo, David L. verfasserin aut Enthalten in Applied physics Berlin : Springer, 1973 127(2021), 1 vom: Jan. (DE-627)235503231 (DE-600)1398311-8 1432-0630 nnns volume:127 year:2021 number:1 month:01 https://dx.doi.org/10.1007/s00339-020-04229-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER 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_206 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_2119 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 33.60 ASE 51.00 ASE 53.09 ASE AR 127 2021 1 01 |
| spelling |
10.1007/s00339-020-04229-3 doi (DE-627)SPR042534887 (DE-599)SPRs00339-020-04229-3-e (SPR)s00339-020-04229-3-e DE-627 ger DE-627 rakwb eng 530 ASE 33.60 bkl 51.00 bkl 53.09 bkl Miranda, Wilson D. S. Alves verfasserin aut BN adamantane isomers: an optical absorption spectrum study 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract In this work, we have systematically investigated the structural, electronic, and optical absorption properties of the boron nitride (BN) adamantane isomers (B%$_x%$N%$_{10-x}%$, with x= 4, 5 or 6), using both DFT and TD-DFT methods. These isomers were built by replacing carbon atoms of the adamantane molecule by boron and nitrogen atoms and keeping all isomers in closed-shell electronic configuration. Optimized nanostructures indicate that these BN adamantane exhibit good stability. In addition, the current study indicates that the new BN-isomers have an excellent absorption in the UV-C region, and a moderate absorption in the UV-B and UV-A regions. These characteristics enable this new BN adamantane as potential candidates to be used in the development of new nano-optoelectronic devices. BN adamantane (dpeaa)DE-He213 Isomers (dpeaa)DE-He213 Optical absorption spectra (dpeaa)DE-He213 UV filters (dpeaa)DE-He213 DFT calculations (dpeaa)DE-He213 Moreira, Edvan verfasserin aut Tavares, Marcio S. verfasserin aut Coutinho, Samir S. verfasserin aut Gargano, Ricardo verfasserin aut Azevedo, David L. verfasserin aut Enthalten in Applied physics Berlin : Springer, 1973 127(2021), 1 vom: Jan. (DE-627)235503231 (DE-600)1398311-8 1432-0630 nnns volume:127 year:2021 number:1 month:01 https://dx.doi.org/10.1007/s00339-020-04229-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER 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_206 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_2119 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 33.60 ASE 51.00 ASE 53.09 ASE AR 127 2021 1 01 |
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10.1007/s00339-020-04229-3 doi (DE-627)SPR042534887 (DE-599)SPRs00339-020-04229-3-e (SPR)s00339-020-04229-3-e DE-627 ger DE-627 rakwb eng 530 ASE 33.60 bkl 51.00 bkl 53.09 bkl Miranda, Wilson D. S. Alves verfasserin aut BN adamantane isomers: an optical absorption spectrum study 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract In this work, we have systematically investigated the structural, electronic, and optical absorption properties of the boron nitride (BN) adamantane isomers (B%$_x%$N%$_{10-x}%$, with x= 4, 5 or 6), using both DFT and TD-DFT methods. These isomers were built by replacing carbon atoms of the adamantane molecule by boron and nitrogen atoms and keeping all isomers in closed-shell electronic configuration. Optimized nanostructures indicate that these BN adamantane exhibit good stability. In addition, the current study indicates that the new BN-isomers have an excellent absorption in the UV-C region, and a moderate absorption in the UV-B and UV-A regions. These characteristics enable this new BN adamantane as potential candidates to be used in the development of new nano-optoelectronic devices. BN adamantane (dpeaa)DE-He213 Isomers (dpeaa)DE-He213 Optical absorption spectra (dpeaa)DE-He213 UV filters (dpeaa)DE-He213 DFT calculations (dpeaa)DE-He213 Moreira, Edvan verfasserin aut Tavares, Marcio S. verfasserin aut Coutinho, Samir S. verfasserin aut Gargano, Ricardo verfasserin aut Azevedo, David L. verfasserin aut Enthalten in Applied physics Berlin : Springer, 1973 127(2021), 1 vom: Jan. (DE-627)235503231 (DE-600)1398311-8 1432-0630 nnns volume:127 year:2021 number:1 month:01 https://dx.doi.org/10.1007/s00339-020-04229-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER 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_206 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_2119 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 33.60 ASE 51.00 ASE 53.09 ASE AR 127 2021 1 01 |
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10.1007/s00339-020-04229-3 doi (DE-627)SPR042534887 (DE-599)SPRs00339-020-04229-3-e (SPR)s00339-020-04229-3-e DE-627 ger DE-627 rakwb eng 530 ASE 33.60 bkl 51.00 bkl 53.09 bkl Miranda, Wilson D. S. Alves verfasserin aut BN adamantane isomers: an optical absorption spectrum study 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract In this work, we have systematically investigated the structural, electronic, and optical absorption properties of the boron nitride (BN) adamantane isomers (B%$_x%$N%$_{10-x}%$, with x= 4, 5 or 6), using both DFT and TD-DFT methods. These isomers were built by replacing carbon atoms of the adamantane molecule by boron and nitrogen atoms and keeping all isomers in closed-shell electronic configuration. Optimized nanostructures indicate that these BN adamantane exhibit good stability. In addition, the current study indicates that the new BN-isomers have an excellent absorption in the UV-C region, and a moderate absorption in the UV-B and UV-A regions. These characteristics enable this new BN adamantane as potential candidates to be used in the development of new nano-optoelectronic devices. BN adamantane (dpeaa)DE-He213 Isomers (dpeaa)DE-He213 Optical absorption spectra (dpeaa)DE-He213 UV filters (dpeaa)DE-He213 DFT calculations (dpeaa)DE-He213 Moreira, Edvan verfasserin aut Tavares, Marcio S. verfasserin aut Coutinho, Samir S. verfasserin aut Gargano, Ricardo verfasserin aut Azevedo, David L. verfasserin aut Enthalten in Applied physics Berlin : Springer, 1973 127(2021), 1 vom: Jan. (DE-627)235503231 (DE-600)1398311-8 1432-0630 nnns volume:127 year:2021 number:1 month:01 https://dx.doi.org/10.1007/s00339-020-04229-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER 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_206 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_2119 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 33.60 ASE 51.00 ASE 53.09 ASE AR 127 2021 1 01 |
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10.1007/s00339-020-04229-3 doi (DE-627)SPR042534887 (DE-599)SPRs00339-020-04229-3-e (SPR)s00339-020-04229-3-e DE-627 ger DE-627 rakwb eng 530 ASE 33.60 bkl 51.00 bkl 53.09 bkl Miranda, Wilson D. S. Alves verfasserin aut BN adamantane isomers: an optical absorption spectrum study 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract In this work, we have systematically investigated the structural, electronic, and optical absorption properties of the boron nitride (BN) adamantane isomers (B%$_x%$N%$_{10-x}%$, with x= 4, 5 or 6), using both DFT and TD-DFT methods. These isomers were built by replacing carbon atoms of the adamantane molecule by boron and nitrogen atoms and keeping all isomers in closed-shell electronic configuration. Optimized nanostructures indicate that these BN adamantane exhibit good stability. In addition, the current study indicates that the new BN-isomers have an excellent absorption in the UV-C region, and a moderate absorption in the UV-B and UV-A regions. These characteristics enable this new BN adamantane as potential candidates to be used in the development of new nano-optoelectronic devices. BN adamantane (dpeaa)DE-He213 Isomers (dpeaa)DE-He213 Optical absorption spectra (dpeaa)DE-He213 UV filters (dpeaa)DE-He213 DFT calculations (dpeaa)DE-He213 Moreira, Edvan verfasserin aut Tavares, Marcio S. verfasserin aut Coutinho, Samir S. verfasserin aut Gargano, Ricardo verfasserin aut Azevedo, David L. verfasserin aut Enthalten in Applied physics Berlin : Springer, 1973 127(2021), 1 vom: Jan. (DE-627)235503231 (DE-600)1398311-8 1432-0630 nnns volume:127 year:2021 number:1 month:01 https://dx.doi.org/10.1007/s00339-020-04229-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER 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_206 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_2119 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 33.60 ASE 51.00 ASE 53.09 ASE AR 127 2021 1 01 |
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Enthalten in Applied physics 127(2021), 1 vom: Jan. volume:127 year:2021 number:1 month:01 |
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Miranda, Wilson D. S. Alves @@aut@@ Moreira, Edvan @@aut@@ Tavares, Marcio S. @@aut@@ Coutinho, Samir S. @@aut@@ Gargano, Ricardo @@aut@@ Azevedo, David L. @@aut@@ |
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Miranda, Wilson D. S. Alves |
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Miranda, Wilson D. S. Alves ddc 530 bkl 33.60 bkl 51.00 bkl 53.09 misc BN adamantane misc Isomers misc Optical absorption spectra misc UV filters misc DFT calculations BN adamantane isomers: an optical absorption spectrum study |
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530 ASE 33.60 bkl 51.00 bkl 53.09 bkl BN adamantane isomers: an optical absorption spectrum study BN adamantane (dpeaa)DE-He213 Isomers (dpeaa)DE-He213 Optical absorption spectra (dpeaa)DE-He213 UV filters (dpeaa)DE-He213 DFT calculations (dpeaa)DE-He213 |
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ddc 530 bkl 33.60 bkl 51.00 bkl 53.09 misc BN adamantane misc Isomers misc Optical absorption spectra misc UV filters misc DFT calculations |
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ddc 530 bkl 33.60 bkl 51.00 bkl 53.09 misc BN adamantane misc Isomers misc Optical absorption spectra misc UV filters misc DFT calculations |
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ddc 530 bkl 33.60 bkl 51.00 bkl 53.09 misc BN adamantane misc Isomers misc Optical absorption spectra misc UV filters misc DFT calculations |
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BN adamantane isomers: an optical absorption spectrum study |
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BN adamantane isomers: an optical absorption spectrum study |
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Miranda, Wilson D. S. Alves |
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Miranda, Wilson D. S. Alves Moreira, Edvan Tavares, Marcio S. Coutinho, Samir S. Gargano, Ricardo Azevedo, David L. |
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bn adamantane isomers: an optical absorption spectrum study |
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BN adamantane isomers: an optical absorption spectrum study |
| abstract |
Abstract In this work, we have systematically investigated the structural, electronic, and optical absorption properties of the boron nitride (BN) adamantane isomers (B%$_x%$N%$_{10-x}%$, with x= 4, 5 or 6), using both DFT and TD-DFT methods. These isomers were built by replacing carbon atoms of the adamantane molecule by boron and nitrogen atoms and keeping all isomers in closed-shell electronic configuration. Optimized nanostructures indicate that these BN adamantane exhibit good stability. In addition, the current study indicates that the new BN-isomers have an excellent absorption in the UV-C region, and a moderate absorption in the UV-B and UV-A regions. These characteristics enable this new BN adamantane as potential candidates to be used in the development of new nano-optoelectronic devices. |
| abstractGer |
Abstract In this work, we have systematically investigated the structural, electronic, and optical absorption properties of the boron nitride (BN) adamantane isomers (B%$_x%$N%$_{10-x}%$, with x= 4, 5 or 6), using both DFT and TD-DFT methods. These isomers were built by replacing carbon atoms of the adamantane molecule by boron and nitrogen atoms and keeping all isomers in closed-shell electronic configuration. Optimized nanostructures indicate that these BN adamantane exhibit good stability. In addition, the current study indicates that the new BN-isomers have an excellent absorption in the UV-C region, and a moderate absorption in the UV-B and UV-A regions. These characteristics enable this new BN adamantane as potential candidates to be used in the development of new nano-optoelectronic devices. |
| abstract_unstemmed |
Abstract In this work, we have systematically investigated the structural, electronic, and optical absorption properties of the boron nitride (BN) adamantane isomers (B%$_x%$N%$_{10-x}%$, with x= 4, 5 or 6), using both DFT and TD-DFT methods. These isomers were built by replacing carbon atoms of the adamantane molecule by boron and nitrogen atoms and keeping all isomers in closed-shell electronic configuration. Optimized nanostructures indicate that these BN adamantane exhibit good stability. In addition, the current study indicates that the new BN-isomers have an excellent absorption in the UV-C region, and a moderate absorption in the UV-B and UV-A regions. These characteristics enable this new BN adamantane as potential candidates to be used in the development of new nano-optoelectronic devices. |
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| title_short |
BN adamantane isomers: an optical absorption spectrum study |
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https://dx.doi.org/10.1007/s00339-020-04229-3 |
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Moreira, Edvan Tavares, Marcio S. Coutinho, Samir S. Gargano, Ricardo Azevedo, David L. |
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Moreira, Edvan Tavares, Marcio S. Coutinho, Samir S. Gargano, Ricardo Azevedo, David L. |
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| doi_str |
10.1007/s00339-020-04229-3 |
| up_date |
2024-07-03T13:22:38.534Z |
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|
| score |
7.401886 |