Density functional theory study of the adsorption of methanthiol on Au(111): Role of gold adatoms
By performing density functional theory calculations, this work clarifies the sites and energetics of both the non-dissociative and dissociated adsorptions of CH3SH on clean Au(111) and Au(111) with intrinsic defects. It was found that the adsorption on defect-free Au(111) is most stable for non-dis...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Fan, Xiaoli [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2014transfer abstract |
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| Schlagwörter: |
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| Umfang: |
6 |
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| Übergeordnetes Werk: |
Enthalten in: Characterization of a 7 bp indel in MARCH1 promoter associated with reproductive traits in Malabari and Attappady Black goats of India - Desai, Akshatha G. ELSEVIER, 2021, Amsterdam [u.a.] |
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| Übergeordnetes Werk: |
volume:59 ; year:2014 ; pages:248-253 ; extent:6 |
| Links: |
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| DOI / URN: |
10.1016/j.physe.2014.01.029 |
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ELV017267404 |
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| 520 | |a By performing density functional theory calculations, this work clarifies the sites and energetics of both the non-dissociative and dissociated adsorptions of CH3SH on clean Au(111) and Au(111) with intrinsic defects. It was found that the adsorption on defect-free Au(111) is most stable for non-dissociative CH3SH. Its direct molecular dissociation to form CH3S/Au and H/Au is barred by an activation barrier of 0.9eV. However, the presence of neighboring Auad can assist the dissociation reaction to form CH3S–Auad–H by lowering the energy barrier to 0.6eV. As for the dissociated CH3S, the surface geometry of two CH3S joined by a Auad is the most favorable one. | ||
| 520 | |a By performing density functional theory calculations, this work clarifies the sites and energetics of both the non-dissociative and dissociated adsorptions of CH3SH on clean Au(111) and Au(111) with intrinsic defects. It was found that the adsorption on defect-free Au(111) is most stable for non-dissociative CH3SH. Its direct molecular dissociation to form CH3S/Au and H/Au is barred by an activation barrier of 0.9eV. However, the presence of neighboring Auad can assist the dissociation reaction to form CH3S–Auad–H by lowering the energy barrier to 0.6eV. As for the dissociated CH3S, the surface geometry of two CH3S joined by a Auad is the most favorable one. | ||
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10.1016/j.physe.2014.01.029 doi GBVA2014003000004.pica (DE-627)ELV017267404 (ELSEVIER)S1386-9477(14)00045-9 DE-627 ger DE-627 rakwb eng 530 530 DE-600 630 640 VZ Fan, Xiaoli verfasserin aut Density functional theory study of the adsorption of methanthiol on Au(111): Role of gold adatoms 2014transfer abstract 6 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier By performing density functional theory calculations, this work clarifies the sites and energetics of both the non-dissociative and dissociated adsorptions of CH3SH on clean Au(111) and Au(111) with intrinsic defects. It was found that the adsorption on defect-free Au(111) is most stable for non-dissociative CH3SH. Its direct molecular dissociation to form CH3S/Au and H/Au is barred by an activation barrier of 0.9eV. However, the presence of neighboring Auad can assist the dissociation reaction to form CH3S–Auad–H by lowering the energy barrier to 0.6eV. As for the dissociated CH3S, the surface geometry of two CH3S joined by a Auad is the most favorable one. By performing density functional theory calculations, this work clarifies the sites and energetics of both the non-dissociative and dissociated adsorptions of CH3SH on clean Au(111) and Au(111) with intrinsic defects. It was found that the adsorption on defect-free Au(111) is most stable for non-dissociative CH3SH. Its direct molecular dissociation to form CH3S/Au and H/Au is barred by an activation barrier of 0.9eV. However, the presence of neighboring Auad can assist the dissociation reaction to form CH3S–Auad–H by lowering the energy barrier to 0.6eV. As for the dissociated CH3S, the surface geometry of two CH3S joined by a Auad is the most favorable one. Au(111) Elsevier Thiolate-adatom Elsevier Alkane-thiolate SAM Elsevier Molecular adsorption Elsevier Dissociation reaction Elsevier Fang, Xiaoliang oth Ran, Runxin oth Ming Lau, Woon oth Enthalten in North-Holland, Elsevier Science Desai, Akshatha G. ELSEVIER Characterization of a 7 bp indel in MARCH1 promoter associated with reproductive traits in Malabari and Attappady Black goats of India 2021 Amsterdam [u.a.] (DE-627)ELV006775543 volume:59 year:2014 pages:248-253 extent:6 https://doi.org/10.1016/j.physe.2014.01.029 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U AR 59 2014 248-253 6 045F 530 |
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10.1016/j.physe.2014.01.029 doi GBVA2014003000004.pica (DE-627)ELV017267404 (ELSEVIER)S1386-9477(14)00045-9 DE-627 ger DE-627 rakwb eng 530 530 DE-600 630 640 VZ Fan, Xiaoli verfasserin aut Density functional theory study of the adsorption of methanthiol on Au(111): Role of gold adatoms 2014transfer abstract 6 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier By performing density functional theory calculations, this work clarifies the sites and energetics of both the non-dissociative and dissociated adsorptions of CH3SH on clean Au(111) and Au(111) with intrinsic defects. It was found that the adsorption on defect-free Au(111) is most stable for non-dissociative CH3SH. Its direct molecular dissociation to form CH3S/Au and H/Au is barred by an activation barrier of 0.9eV. However, the presence of neighboring Auad can assist the dissociation reaction to form CH3S–Auad–H by lowering the energy barrier to 0.6eV. As for the dissociated CH3S, the surface geometry of two CH3S joined by a Auad is the most favorable one. By performing density functional theory calculations, this work clarifies the sites and energetics of both the non-dissociative and dissociated adsorptions of CH3SH on clean Au(111) and Au(111) with intrinsic defects. It was found that the adsorption on defect-free Au(111) is most stable for non-dissociative CH3SH. Its direct molecular dissociation to form CH3S/Au and H/Au is barred by an activation barrier of 0.9eV. However, the presence of neighboring Auad can assist the dissociation reaction to form CH3S–Auad–H by lowering the energy barrier to 0.6eV. As for the dissociated CH3S, the surface geometry of two CH3S joined by a Auad is the most favorable one. Au(111) Elsevier Thiolate-adatom Elsevier Alkane-thiolate SAM Elsevier Molecular adsorption Elsevier Dissociation reaction Elsevier Fang, Xiaoliang oth Ran, Runxin oth Ming Lau, Woon oth Enthalten in North-Holland, Elsevier Science Desai, Akshatha G. ELSEVIER Characterization of a 7 bp indel in MARCH1 promoter associated with reproductive traits in Malabari and Attappady Black goats of India 2021 Amsterdam [u.a.] (DE-627)ELV006775543 volume:59 year:2014 pages:248-253 extent:6 https://doi.org/10.1016/j.physe.2014.01.029 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U AR 59 2014 248-253 6 045F 530 |
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10.1016/j.physe.2014.01.029 doi GBVA2014003000004.pica (DE-627)ELV017267404 (ELSEVIER)S1386-9477(14)00045-9 DE-627 ger DE-627 rakwb eng 530 530 DE-600 630 640 VZ Fan, Xiaoli verfasserin aut Density functional theory study of the adsorption of methanthiol on Au(111): Role of gold adatoms 2014transfer abstract 6 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier By performing density functional theory calculations, this work clarifies the sites and energetics of both the non-dissociative and dissociated adsorptions of CH3SH on clean Au(111) and Au(111) with intrinsic defects. It was found that the adsorption on defect-free Au(111) is most stable for non-dissociative CH3SH. Its direct molecular dissociation to form CH3S/Au and H/Au is barred by an activation barrier of 0.9eV. However, the presence of neighboring Auad can assist the dissociation reaction to form CH3S–Auad–H by lowering the energy barrier to 0.6eV. As for the dissociated CH3S, the surface geometry of two CH3S joined by a Auad is the most favorable one. By performing density functional theory calculations, this work clarifies the sites and energetics of both the non-dissociative and dissociated adsorptions of CH3SH on clean Au(111) and Au(111) with intrinsic defects. It was found that the adsorption on defect-free Au(111) is most stable for non-dissociative CH3SH. Its direct molecular dissociation to form CH3S/Au and H/Au is barred by an activation barrier of 0.9eV. However, the presence of neighboring Auad can assist the dissociation reaction to form CH3S–Auad–H by lowering the energy barrier to 0.6eV. As for the dissociated CH3S, the surface geometry of two CH3S joined by a Auad is the most favorable one. Au(111) Elsevier Thiolate-adatom Elsevier Alkane-thiolate SAM Elsevier Molecular adsorption Elsevier Dissociation reaction Elsevier Fang, Xiaoliang oth Ran, Runxin oth Ming Lau, Woon oth Enthalten in North-Holland, Elsevier Science Desai, Akshatha G. ELSEVIER Characterization of a 7 bp indel in MARCH1 promoter associated with reproductive traits in Malabari and Attappady Black goats of India 2021 Amsterdam [u.a.] (DE-627)ELV006775543 volume:59 year:2014 pages:248-253 extent:6 https://doi.org/10.1016/j.physe.2014.01.029 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U AR 59 2014 248-253 6 045F 530 |
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10.1016/j.physe.2014.01.029 doi GBVA2014003000004.pica (DE-627)ELV017267404 (ELSEVIER)S1386-9477(14)00045-9 DE-627 ger DE-627 rakwb eng 530 530 DE-600 630 640 VZ Fan, Xiaoli verfasserin aut Density functional theory study of the adsorption of methanthiol on Au(111): Role of gold adatoms 2014transfer abstract 6 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier By performing density functional theory calculations, this work clarifies the sites and energetics of both the non-dissociative and dissociated adsorptions of CH3SH on clean Au(111) and Au(111) with intrinsic defects. It was found that the adsorption on defect-free Au(111) is most stable for non-dissociative CH3SH. Its direct molecular dissociation to form CH3S/Au and H/Au is barred by an activation barrier of 0.9eV. However, the presence of neighboring Auad can assist the dissociation reaction to form CH3S–Auad–H by lowering the energy barrier to 0.6eV. As for the dissociated CH3S, the surface geometry of two CH3S joined by a Auad is the most favorable one. By performing density functional theory calculations, this work clarifies the sites and energetics of both the non-dissociative and dissociated adsorptions of CH3SH on clean Au(111) and Au(111) with intrinsic defects. It was found that the adsorption on defect-free Au(111) is most stable for non-dissociative CH3SH. Its direct molecular dissociation to form CH3S/Au and H/Au is barred by an activation barrier of 0.9eV. However, the presence of neighboring Auad can assist the dissociation reaction to form CH3S–Auad–H by lowering the energy barrier to 0.6eV. As for the dissociated CH3S, the surface geometry of two CH3S joined by a Auad is the most favorable one. Au(111) Elsevier Thiolate-adatom Elsevier Alkane-thiolate SAM Elsevier Molecular adsorption Elsevier Dissociation reaction Elsevier Fang, Xiaoliang oth Ran, Runxin oth Ming Lau, Woon oth Enthalten in North-Holland, Elsevier Science Desai, Akshatha G. ELSEVIER Characterization of a 7 bp indel in MARCH1 promoter associated with reproductive traits in Malabari and Attappady Black goats of India 2021 Amsterdam [u.a.] (DE-627)ELV006775543 volume:59 year:2014 pages:248-253 extent:6 https://doi.org/10.1016/j.physe.2014.01.029 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U AR 59 2014 248-253 6 045F 530 |
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10.1016/j.physe.2014.01.029 doi GBVA2014003000004.pica (DE-627)ELV017267404 (ELSEVIER)S1386-9477(14)00045-9 DE-627 ger DE-627 rakwb eng 530 530 DE-600 630 640 VZ Fan, Xiaoli verfasserin aut Density functional theory study of the adsorption of methanthiol on Au(111): Role of gold adatoms 2014transfer abstract 6 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier By performing density functional theory calculations, this work clarifies the sites and energetics of both the non-dissociative and dissociated adsorptions of CH3SH on clean Au(111) and Au(111) with intrinsic defects. It was found that the adsorption on defect-free Au(111) is most stable for non-dissociative CH3SH. Its direct molecular dissociation to form CH3S/Au and H/Au is barred by an activation barrier of 0.9eV. However, the presence of neighboring Auad can assist the dissociation reaction to form CH3S–Auad–H by lowering the energy barrier to 0.6eV. As for the dissociated CH3S, the surface geometry of two CH3S joined by a Auad is the most favorable one. By performing density functional theory calculations, this work clarifies the sites and energetics of both the non-dissociative and dissociated adsorptions of CH3SH on clean Au(111) and Au(111) with intrinsic defects. It was found that the adsorption on defect-free Au(111) is most stable for non-dissociative CH3SH. Its direct molecular dissociation to form CH3S/Au and H/Au is barred by an activation barrier of 0.9eV. However, the presence of neighboring Auad can assist the dissociation reaction to form CH3S–Auad–H by lowering the energy barrier to 0.6eV. As for the dissociated CH3S, the surface geometry of two CH3S joined by a Auad is the most favorable one. Au(111) Elsevier Thiolate-adatom Elsevier Alkane-thiolate SAM Elsevier Molecular adsorption Elsevier Dissociation reaction Elsevier Fang, Xiaoliang oth Ran, Runxin oth Ming Lau, Woon oth Enthalten in North-Holland, Elsevier Science Desai, Akshatha G. ELSEVIER Characterization of a 7 bp indel in MARCH1 promoter associated with reproductive traits in Malabari and Attappady Black goats of India 2021 Amsterdam [u.a.] (DE-627)ELV006775543 volume:59 year:2014 pages:248-253 extent:6 https://doi.org/10.1016/j.physe.2014.01.029 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U AR 59 2014 248-253 6 045F 530 |
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Characterization of a 7 bp indel in MARCH1 promoter associated with reproductive traits in Malabari and Attappady Black goats of India |
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Characterization of a 7 bp indel in MARCH1 promoter associated with reproductive traits in Malabari and Attappady Black goats of India |
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Density functional theory study of the adsorption of methanthiol on Au(111): Role of gold adatoms |
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Density functional theory study of the adsorption of methanthiol on Au(111): Role of gold adatoms |
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Fan, Xiaoli |
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Characterization of a 7 bp indel in MARCH1 promoter associated with reproductive traits in Malabari and Attappady Black goats of India |
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Characterization of a 7 bp indel in MARCH1 promoter associated with reproductive traits in Malabari and Attappady Black goats of India |
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density functional theory study of the adsorption of methanthiol on au(111): role of gold adatoms |
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Density functional theory study of the adsorption of methanthiol on Au(111): Role of gold adatoms |
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By performing density functional theory calculations, this work clarifies the sites and energetics of both the non-dissociative and dissociated adsorptions of CH3SH on clean Au(111) and Au(111) with intrinsic defects. It was found that the adsorption on defect-free Au(111) is most stable for non-dissociative CH3SH. Its direct molecular dissociation to form CH3S/Au and H/Au is barred by an activation barrier of 0.9eV. However, the presence of neighboring Auad can assist the dissociation reaction to form CH3S–Auad–H by lowering the energy barrier to 0.6eV. As for the dissociated CH3S, the surface geometry of two CH3S joined by a Auad is the most favorable one. |
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By performing density functional theory calculations, this work clarifies the sites and energetics of both the non-dissociative and dissociated adsorptions of CH3SH on clean Au(111) and Au(111) with intrinsic defects. It was found that the adsorption on defect-free Au(111) is most stable for non-dissociative CH3SH. Its direct molecular dissociation to form CH3S/Au and H/Au is barred by an activation barrier of 0.9eV. However, the presence of neighboring Auad can assist the dissociation reaction to form CH3S–Auad–H by lowering the energy barrier to 0.6eV. As for the dissociated CH3S, the surface geometry of two CH3S joined by a Auad is the most favorable one. |
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By performing density functional theory calculations, this work clarifies the sites and energetics of both the non-dissociative and dissociated adsorptions of CH3SH on clean Au(111) and Au(111) with intrinsic defects. It was found that the adsorption on defect-free Au(111) is most stable for non-dissociative CH3SH. Its direct molecular dissociation to form CH3S/Au and H/Au is barred by an activation barrier of 0.9eV. However, the presence of neighboring Auad can assist the dissociation reaction to form CH3S–Auad–H by lowering the energy barrier to 0.6eV. As for the dissociated CH3S, the surface geometry of two CH3S joined by a Auad is the most favorable one. |
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Density functional theory study of the adsorption of methanthiol on Au(111): Role of gold adatoms |
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Fang, Xiaoliang Ran, Runxin Ming Lau, Woon |
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