Physisorption behaviors of deoxyribonucleic acid nucleobases and base pairs on bismuthene from theoretical insights

In this article, we conduct a density functional theory (DFT) investigation to reveal the adsorption characteristics of single deoxyribonucleic acid (DNA) nucleobases and hydrogen-bonded base pairs on monolayer bismuthene. The calculation results show that adenine (A), cytosine (C), guanine (G), thy...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Tao, Lu-Qi [verfasserIn] Wang, Guanya [verfasserIn] Hou, Peng [verfasserIn] Liu, Jiahao [verfasserIn] Chen, Xianping [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2023

Schlagwörter:	Density functional theory Adsorption characteristics Deoxyribonucleic acid nucleobases Base pairs Monolayer bismuthene Selective detection

Übergeordnetes Werk:	Enthalten in: Applied surface science - Amsterdam : Elsevier, 1985, 627
Übergeordnetes Werk:	volume:627

DOI / URN:	10.1016/j.apsusc.2023.157242

Katalog-ID:	ELV009620540

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245	1	0	\|a Physisorption behaviors of deoxyribonucleic acid nucleobases and base pairs on bismuthene from theoretical insights
264		1	\|c 2023
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337			\|a Computermedien \|b c \|2 rdamedia
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520			\|a In this article, we conduct a density functional theory (DFT) investigation to reveal the adsorption characteristics of single deoxyribonucleic acid (DNA) nucleobases and hydrogen-bonded base pairs on monolayer bismuthene. The calculation results show that adenine (A), cytosine (C), guanine (G), thymine (T) interact with bismuthene in the following strength order: G > C > A > T. The magnitude of the adsorption energy is found to be 0.83 eV, 0.69 eV, 0.65 eV, 0.59 eV, respectively. These distinguishable energy levels make bismuthene a potential surface for selective detection of the four bases. During the adsorption processes, A, G, and T take charge from the adsorbent, whereas C provides charge to the adsorbent. Through electronic properties analyses, we demonstrate their physisorption essence. The key role of single oxygen atom in stronger interactions between bismuthene and C/G is also concluded. The theoretical desorption time of adsorbed G and T at 398 K are 3.21 × 10−2 s and 2.94 × 10−5 s. In addition, A-T and C-G pairs can be adsorbed on bismuthene with an adsorption energy of − 1.20 eV and − 1.26 eV. According to the detailed parameters of the pairs before and after adsorption, the hydrogen bonds between complementary bases can remain stable under the effect of bismuthene.
650		4	\|a Density functional theory
650		4	\|a Adsorption characteristics
650		4	\|a Deoxyribonucleic acid nucleobases
650		4	\|a Base pairs
650		4	\|a Monolayer bismuthene
650		4	\|a Selective detection
700	1		\|a Wang, Guanya \|e verfasserin \|4 aut
700	1		\|a Hou, Peng \|e verfasserin \|4 aut
700	1		\|a Liu, Jiahao \|e verfasserin \|4 aut
700	1		\|a Chen, Xianping \|e verfasserin \|4 aut
773	0	8	\|i Enthalten in \|t Applied surface science \|d Amsterdam : Elsevier, 1985 \|g 627 \|h Online-Ressource \|w (DE-627)312151128 \|w (DE-600)2002520-8 \|w (DE-576)094476985 \|7 nnns
773	1	8	\|g volume:627
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912			\|a GBV_ILN_230
912			\|a GBV_ILN_370
912			\|a GBV_ILN_602
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912			\|a GBV_ILN_2027
912			\|a GBV_ILN_2034
912			\|a GBV_ILN_2044
912			\|a GBV_ILN_2048
912			\|a GBV_ILN_2049
912			\|a GBV_ILN_2050
912			\|a GBV_ILN_2055
912			\|a GBV_ILN_2056
912			\|a GBV_ILN_2059
912			\|a GBV_ILN_2061
912			\|a GBV_ILN_2064
912			\|a GBV_ILN_2088
912			\|a GBV_ILN_2106
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912			\|a GBV_ILN_2111
912			\|a GBV_ILN_2112
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912			\|a GBV_ILN_2143
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912			\|a GBV_ILN_4251
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912			\|a GBV_ILN_4306
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912			\|a GBV_ILN_4313
912			\|a GBV_ILN_4322
912			\|a GBV_ILN_4323
912			\|a GBV_ILN_4324
912			\|a GBV_ILN_4325
912			\|a GBV_ILN_4326
912			\|a GBV_ILN_4333
912			\|a GBV_ILN_4334
912			\|a GBV_ILN_4338
912			\|a GBV_ILN_4393
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936	b	k	\|a 52.78 \|j Oberflächentechnik \|j Wärmebehandlung
951			\|a AR
952			\|d 627

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allfields	10.1016/j.apsusc.2023.157242 doi (DE-627)ELV009620540 (ELSEVIER)S0169-4332(23)00920-0 DE-627 ger DE-627 rda eng 670 530 660 DE-600 33.68 bkl 35.18 bkl 52.78 bkl Tao, Lu-Qi verfasserin aut Physisorption behaviors of deoxyribonucleic acid nucleobases and base pairs on bismuthene from theoretical insights 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In this article, we conduct a density functional theory (DFT) investigation to reveal the adsorption characteristics of single deoxyribonucleic acid (DNA) nucleobases and hydrogen-bonded base pairs on monolayer bismuthene. The calculation results show that adenine (A), cytosine (C), guanine (G), thymine (T) interact with bismuthene in the following strength order: G > C > A > T. The magnitude of the adsorption energy is found to be 0.83 eV, 0.69 eV, 0.65 eV, 0.59 eV, respectively. These distinguishable energy levels make bismuthene a potential surface for selective detection of the four bases. During the adsorption processes, A, G, and T take charge from the adsorbent, whereas C provides charge to the adsorbent. Through electronic properties analyses, we demonstrate their physisorption essence. The key role of single oxygen atom in stronger interactions between bismuthene and C/G is also concluded. The theoretical desorption time of adsorbed G and T at 398 K are 3.21 × 10−2 s and 2.94 × 10−5 s. In addition, A-T and C-G pairs can be adsorbed on bismuthene with an adsorption energy of − 1.20 eV and − 1.26 eV. According to the detailed parameters of the pairs before and after adsorption, the hydrogen bonds between complementary bases can remain stable under the effect of bismuthene. Density functional theory Adsorption characteristics Deoxyribonucleic acid nucleobases Base pairs Monolayer bismuthene Selective detection Wang, Guanya verfasserin aut Hou, Peng verfasserin aut Liu, Jiahao verfasserin aut Chen, Xianping verfasserin aut Enthalten in Applied surface science Amsterdam : Elsevier, 1985 627 Online-Ressource (DE-627)312151128 (DE-600)2002520-8 (DE-576)094476985 nnns volume:627 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 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_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 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_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 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_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.68 Oberflächen Dünne Schichten Grenzflächen Physik 35.18 Kolloidchemie Grenzflächenchemie 52.78 Oberflächentechnik Wärmebehandlung AR 627
spelling	10.1016/j.apsusc.2023.157242 doi (DE-627)ELV009620540 (ELSEVIER)S0169-4332(23)00920-0 DE-627 ger DE-627 rda eng 670 530 660 DE-600 33.68 bkl 35.18 bkl 52.78 bkl Tao, Lu-Qi verfasserin aut Physisorption behaviors of deoxyribonucleic acid nucleobases and base pairs on bismuthene from theoretical insights 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In this article, we conduct a density functional theory (DFT) investigation to reveal the adsorption characteristics of single deoxyribonucleic acid (DNA) nucleobases and hydrogen-bonded base pairs on monolayer bismuthene. The calculation results show that adenine (A), cytosine (C), guanine (G), thymine (T) interact with bismuthene in the following strength order: G > C > A > T. The magnitude of the adsorption energy is found to be 0.83 eV, 0.69 eV, 0.65 eV, 0.59 eV, respectively. These distinguishable energy levels make bismuthene a potential surface for selective detection of the four bases. During the adsorption processes, A, G, and T take charge from the adsorbent, whereas C provides charge to the adsorbent. Through electronic properties analyses, we demonstrate their physisorption essence. The key role of single oxygen atom in stronger interactions between bismuthene and C/G is also concluded. The theoretical desorption time of adsorbed G and T at 398 K are 3.21 × 10−2 s and 2.94 × 10−5 s. In addition, A-T and C-G pairs can be adsorbed on bismuthene with an adsorption energy of − 1.20 eV and − 1.26 eV. According to the detailed parameters of the pairs before and after adsorption, the hydrogen bonds between complementary bases can remain stable under the effect of bismuthene. Density functional theory Adsorption characteristics Deoxyribonucleic acid nucleobases Base pairs Monolayer bismuthene Selective detection Wang, Guanya verfasserin aut Hou, Peng verfasserin aut Liu, Jiahao verfasserin aut Chen, Xianping verfasserin aut Enthalten in Applied surface science Amsterdam : Elsevier, 1985 627 Online-Ressource (DE-627)312151128 (DE-600)2002520-8 (DE-576)094476985 nnns volume:627 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 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_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 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_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 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_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.68 Oberflächen Dünne Schichten Grenzflächen Physik 35.18 Kolloidchemie Grenzflächenchemie 52.78 Oberflächentechnik Wärmebehandlung AR 627
allfields_unstemmed	10.1016/j.apsusc.2023.157242 doi (DE-627)ELV009620540 (ELSEVIER)S0169-4332(23)00920-0 DE-627 ger DE-627 rda eng 670 530 660 DE-600 33.68 bkl 35.18 bkl 52.78 bkl Tao, Lu-Qi verfasserin aut Physisorption behaviors of deoxyribonucleic acid nucleobases and base pairs on bismuthene from theoretical insights 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In this article, we conduct a density functional theory (DFT) investigation to reveal the adsorption characteristics of single deoxyribonucleic acid (DNA) nucleobases and hydrogen-bonded base pairs on monolayer bismuthene. The calculation results show that adenine (A), cytosine (C), guanine (G), thymine (T) interact with bismuthene in the following strength order: G > C > A > T. The magnitude of the adsorption energy is found to be 0.83 eV, 0.69 eV, 0.65 eV, 0.59 eV, respectively. These distinguishable energy levels make bismuthene a potential surface for selective detection of the four bases. During the adsorption processes, A, G, and T take charge from the adsorbent, whereas C provides charge to the adsorbent. Through electronic properties analyses, we demonstrate their physisorption essence. The key role of single oxygen atom in stronger interactions between bismuthene and C/G is also concluded. The theoretical desorption time of adsorbed G and T at 398 K are 3.21 × 10−2 s and 2.94 × 10−5 s. In addition, A-T and C-G pairs can be adsorbed on bismuthene with an adsorption energy of − 1.20 eV and − 1.26 eV. According to the detailed parameters of the pairs before and after adsorption, the hydrogen bonds between complementary bases can remain stable under the effect of bismuthene. Density functional theory Adsorption characteristics Deoxyribonucleic acid nucleobases Base pairs Monolayer bismuthene Selective detection Wang, Guanya verfasserin aut Hou, Peng verfasserin aut Liu, Jiahao verfasserin aut Chen, Xianping verfasserin aut Enthalten in Applied surface science Amsterdam : Elsevier, 1985 627 Online-Ressource (DE-627)312151128 (DE-600)2002520-8 (DE-576)094476985 nnns volume:627 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 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_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 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_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 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_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.68 Oberflächen Dünne Schichten Grenzflächen Physik 35.18 Kolloidchemie Grenzflächenchemie 52.78 Oberflächentechnik Wärmebehandlung AR 627
allfieldsGer	10.1016/j.apsusc.2023.157242 doi (DE-627)ELV009620540 (ELSEVIER)S0169-4332(23)00920-0 DE-627 ger DE-627 rda eng 670 530 660 DE-600 33.68 bkl 35.18 bkl 52.78 bkl Tao, Lu-Qi verfasserin aut Physisorption behaviors of deoxyribonucleic acid nucleobases and base pairs on bismuthene from theoretical insights 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In this article, we conduct a density functional theory (DFT) investigation to reveal the adsorption characteristics of single deoxyribonucleic acid (DNA) nucleobases and hydrogen-bonded base pairs on monolayer bismuthene. The calculation results show that adenine (A), cytosine (C), guanine (G), thymine (T) interact with bismuthene in the following strength order: G > C > A > T. The magnitude of the adsorption energy is found to be 0.83 eV, 0.69 eV, 0.65 eV, 0.59 eV, respectively. These distinguishable energy levels make bismuthene a potential surface for selective detection of the four bases. During the adsorption processes, A, G, and T take charge from the adsorbent, whereas C provides charge to the adsorbent. Through electronic properties analyses, we demonstrate their physisorption essence. The key role of single oxygen atom in stronger interactions between bismuthene and C/G is also concluded. The theoretical desorption time of adsorbed G and T at 398 K are 3.21 × 10−2 s and 2.94 × 10−5 s. In addition, A-T and C-G pairs can be adsorbed on bismuthene with an adsorption energy of − 1.20 eV and − 1.26 eV. According to the detailed parameters of the pairs before and after adsorption, the hydrogen bonds between complementary bases can remain stable under the effect of bismuthene. Density functional theory Adsorption characteristics Deoxyribonucleic acid nucleobases Base pairs Monolayer bismuthene Selective detection Wang, Guanya verfasserin aut Hou, Peng verfasserin aut Liu, Jiahao verfasserin aut Chen, Xianping verfasserin aut Enthalten in Applied surface science Amsterdam : Elsevier, 1985 627 Online-Ressource (DE-627)312151128 (DE-600)2002520-8 (DE-576)094476985 nnns volume:627 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 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_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 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_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 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_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.68 Oberflächen Dünne Schichten Grenzflächen Physik 35.18 Kolloidchemie Grenzflächenchemie 52.78 Oberflächentechnik Wärmebehandlung AR 627
allfieldsSound	10.1016/j.apsusc.2023.157242 doi (DE-627)ELV009620540 (ELSEVIER)S0169-4332(23)00920-0 DE-627 ger DE-627 rda eng 670 530 660 DE-600 33.68 bkl 35.18 bkl 52.78 bkl Tao, Lu-Qi verfasserin aut Physisorption behaviors of deoxyribonucleic acid nucleobases and base pairs on bismuthene from theoretical insights 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In this article, we conduct a density functional theory (DFT) investigation to reveal the adsorption characteristics of single deoxyribonucleic acid (DNA) nucleobases and hydrogen-bonded base pairs on monolayer bismuthene. The calculation results show that adenine (A), cytosine (C), guanine (G), thymine (T) interact with bismuthene in the following strength order: G > C > A > T. The magnitude of the adsorption energy is found to be 0.83 eV, 0.69 eV, 0.65 eV, 0.59 eV, respectively. These distinguishable energy levels make bismuthene a potential surface for selective detection of the four bases. During the adsorption processes, A, G, and T take charge from the adsorbent, whereas C provides charge to the adsorbent. Through electronic properties analyses, we demonstrate their physisorption essence. The key role of single oxygen atom in stronger interactions between bismuthene and C/G is also concluded. The theoretical desorption time of adsorbed G and T at 398 K are 3.21 × 10−2 s and 2.94 × 10−5 s. In addition, A-T and C-G pairs can be adsorbed on bismuthene with an adsorption energy of − 1.20 eV and − 1.26 eV. According to the detailed parameters of the pairs before and after adsorption, the hydrogen bonds between complementary bases can remain stable under the effect of bismuthene. Density functional theory Adsorption characteristics Deoxyribonucleic acid nucleobases Base pairs Monolayer bismuthene Selective detection Wang, Guanya verfasserin aut Hou, Peng verfasserin aut Liu, Jiahao verfasserin aut Chen, Xianping verfasserin aut Enthalten in Applied surface science Amsterdam : Elsevier, 1985 627 Online-Ressource (DE-627)312151128 (DE-600)2002520-8 (DE-576)094476985 nnns volume:627 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 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_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 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_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 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_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.68 Oberflächen Dünne Schichten Grenzflächen Physik 35.18 Kolloidchemie Grenzflächenchemie 52.78 Oberflächentechnik Wärmebehandlung AR 627
language	English
source	Enthalten in Applied surface science 627 volume:627
sourceStr	Enthalten in Applied surface science 627 volume:627
format_phy_str_mv	Article
bklname	Oberflächen Dünne Schichten Grenzflächen Kolloidchemie Grenzflächenchemie Oberflächentechnik Wärmebehandlung
institution	findex.gbv.de
topic_facet	Density functional theory Adsorption characteristics Deoxyribonucleic acid nucleobases Base pairs Monolayer bismuthene Selective detection
dewey-raw	670
isfreeaccess_bool	false
container_title	Applied surface science
authorswithroles_txt_mv	Tao, Lu-Qi @@aut@@ Wang, Guanya @@aut@@ Hou, Peng @@aut@@ Liu, Jiahao @@aut@@ Chen, Xianping @@aut@@
publishDateDaySort_date	2023-01-01T00:00:00Z
hierarchy_top_id	312151128
dewey-sort	3670
id	ELV009620540
language_de	englisch
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author	Tao, Lu-Qi
spellingShingle	Tao, Lu-Qi ddc 670 bkl 33.68 bkl 35.18 bkl 52.78 misc Density functional theory misc Adsorption characteristics misc Deoxyribonucleic acid nucleobases misc Base pairs misc Monolayer bismuthene misc Selective detection Physisorption behaviors of deoxyribonucleic acid nucleobases and base pairs on bismuthene from theoretical insights
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topic_title	670 530 660 DE-600 33.68 bkl 35.18 bkl 52.78 bkl Physisorption behaviors of deoxyribonucleic acid nucleobases and base pairs on bismuthene from theoretical insights Density functional theory Adsorption characteristics Deoxyribonucleic acid nucleobases Base pairs Monolayer bismuthene Selective detection
topic	ddc 670 bkl 33.68 bkl 35.18 bkl 52.78 misc Density functional theory misc Adsorption characteristics misc Deoxyribonucleic acid nucleobases misc Base pairs misc Monolayer bismuthene misc Selective detection
topic_unstemmed	ddc 670 bkl 33.68 bkl 35.18 bkl 52.78 misc Density functional theory misc Adsorption characteristics misc Deoxyribonucleic acid nucleobases misc Base pairs misc Monolayer bismuthene misc Selective detection
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title	Physisorption behaviors of deoxyribonucleic acid nucleobases and base pairs on bismuthene from theoretical insights
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title_full	Physisorption behaviors of deoxyribonucleic acid nucleobases and base pairs on bismuthene from theoretical insights
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title_sort	physisorption behaviors of deoxyribonucleic acid nucleobases and base pairs on bismuthene from theoretical insights
title_auth	Physisorption behaviors of deoxyribonucleic acid nucleobases and base pairs on bismuthene from theoretical insights
abstract	In this article, we conduct a density functional theory (DFT) investigation to reveal the adsorption characteristics of single deoxyribonucleic acid (DNA) nucleobases and hydrogen-bonded base pairs on monolayer bismuthene. The calculation results show that adenine (A), cytosine (C), guanine (G), thymine (T) interact with bismuthene in the following strength order: G > C > A > T. The magnitude of the adsorption energy is found to be 0.83 eV, 0.69 eV, 0.65 eV, 0.59 eV, respectively. These distinguishable energy levels make bismuthene a potential surface for selective detection of the four bases. During the adsorption processes, A, G, and T take charge from the adsorbent, whereas C provides charge to the adsorbent. Through electronic properties analyses, we demonstrate their physisorption essence. The key role of single oxygen atom in stronger interactions between bismuthene and C/G is also concluded. The theoretical desorption time of adsorbed G and T at 398 K are 3.21 × 10−2 s and 2.94 × 10−5 s. In addition, A-T and C-G pairs can be adsorbed on bismuthene with an adsorption energy of − 1.20 eV and − 1.26 eV. According to the detailed parameters of the pairs before and after adsorption, the hydrogen bonds between complementary bases can remain stable under the effect of bismuthene.
abstractGer	In this article, we conduct a density functional theory (DFT) investigation to reveal the adsorption characteristics of single deoxyribonucleic acid (DNA) nucleobases and hydrogen-bonded base pairs on monolayer bismuthene. The calculation results show that adenine (A), cytosine (C), guanine (G), thymine (T) interact with bismuthene in the following strength order: G > C > A > T. The magnitude of the adsorption energy is found to be 0.83 eV, 0.69 eV, 0.65 eV, 0.59 eV, respectively. These distinguishable energy levels make bismuthene a potential surface for selective detection of the four bases. During the adsorption processes, A, G, and T take charge from the adsorbent, whereas C provides charge to the adsorbent. Through electronic properties analyses, we demonstrate their physisorption essence. The key role of single oxygen atom in stronger interactions between bismuthene and C/G is also concluded. The theoretical desorption time of adsorbed G and T at 398 K are 3.21 × 10−2 s and 2.94 × 10−5 s. In addition, A-T and C-G pairs can be adsorbed on bismuthene with an adsorption energy of − 1.20 eV and − 1.26 eV. According to the detailed parameters of the pairs before and after adsorption, the hydrogen bonds between complementary bases can remain stable under the effect of bismuthene.
abstract_unstemmed	In this article, we conduct a density functional theory (DFT) investigation to reveal the adsorption characteristics of single deoxyribonucleic acid (DNA) nucleobases and hydrogen-bonded base pairs on monolayer bismuthene. The calculation results show that adenine (A), cytosine (C), guanine (G), thymine (T) interact with bismuthene in the following strength order: G > C > A > T. The magnitude of the adsorption energy is found to be 0.83 eV, 0.69 eV, 0.65 eV, 0.59 eV, respectively. These distinguishable energy levels make bismuthene a potential surface for selective detection of the four bases. During the adsorption processes, A, G, and T take charge from the adsorbent, whereas C provides charge to the adsorbent. Through electronic properties analyses, we demonstrate their physisorption essence. The key role of single oxygen atom in stronger interactions between bismuthene and C/G is also concluded. The theoretical desorption time of adsorbed G and T at 398 K are 3.21 × 10−2 s and 2.94 × 10−5 s. In addition, A-T and C-G pairs can be adsorbed on bismuthene with an adsorption energy of − 1.20 eV and − 1.26 eV. According to the detailed parameters of the pairs before and after adsorption, the hydrogen bonds between complementary bases can remain stable under the effect of bismuthene.
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title_short	Physisorption behaviors of deoxyribonucleic acid nucleobases and base pairs on bismuthene from theoretical insights
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author2	Wang, Guanya Hou, Peng Liu, Jiahao Chen, Xianping
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doi_str	10.1016/j.apsusc.2023.157242
up_date	2024-07-06T23:47:09.102Z
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The calculation results show that adenine (A), cytosine (C), guanine (G), thymine (T) interact with bismuthene in the following strength order: G > C > A > T. The magnitude of the adsorption energy is found to be 0.83 eV, 0.69 eV, 0.65 eV, 0.59 eV, respectively. These distinguishable energy levels make bismuthene a potential surface for selective detection of the four bases. During the adsorption processes, A, G, and T take charge from the adsorbent, whereas C provides charge to the adsorbent. Through electronic properties analyses, we demonstrate their physisorption essence. The key role of single oxygen atom in stronger interactions between bismuthene and C/G is also concluded. The theoretical desorption time of adsorbed G and T at 398 K are 3.21 × 10−2 s and 2.94 × 10−5 s. In addition, A-T and C-G pairs can be adsorbed on bismuthene with an adsorption energy of − 1.20 eV and − 1.26 eV. 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Physisorption behaviors of deoxyribonucleic acid nucleobases and base pairs on bismuthene from theoretical insights

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