Electronic friction near metal surfaces: A case where molecule-metal couplings depend on nuclear coordinates
We derive an explicit form for the electronic friction as felt by a molecule near a metal surface for the general case that molecule-metal couplings depend on nuclear coordinates. Our work generalizes a previous study by von Oppen et al. [Beilstein J. Nanotechnol. 3, 144 (2012)], where we now go bey...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Dou, Wenjie [verfasserIn] |
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| Format: |
Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2017 |
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| Rechteinformationen: |
Nutzungsrecht: © Author(s) |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
Enthalten in: The journal of chemical physics - Melville, NY : AIP, 1933, 146(2017), 9, Seite 92304 |
|---|---|
| Übergeordnetes Werk: |
volume:146 ; year:2017 ; number:9 ; pages:92304 |
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10.1063/1.4965823 |
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| 520 | |a We derive an explicit form for the electronic friction as felt by a molecule near a metal surface for the general case that molecule-metal couplings depend on nuclear coordinates. Our work generalizes a previous study by von Oppen et al. [Beilstein J. Nanotechnol. 3, 144 (2012)], where we now go beyond the Condon approximation (i.e., molecule-metal couplings are not held constant). Using a non-equilibrium Green’s function formalism in the adiabatic limit, we show that fluctuating metal-molecule couplings lead to new frictional damping terms and random forces, plus a correction to the potential of mean force. Numerical tests are performed and compared with a modified classical master equation; our results indicate that violating the Condon approximation can have a large effect on dynamics. | ||
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10.1063/1.4965823 doi PQ20170721 (DE-627)OLC1992299048 (DE-599)GBVOLC1992299048 (PRQ)a1676-895a62fc7634712ad7aac9daf240010b0bea2ecb9820d0339cd197f8d50f8a900 (KEY)0048355920170000146000992304electronicfrictionnearmetalsurfacesacasewheremolec DE-627 ger DE-627 rakwb eng 540 530 DE-600 Dou, Wenjie verfasserin aut Electronic friction near metal surfaces: A case where molecule-metal couplings depend on nuclear coordinates 2017 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier We derive an explicit form for the electronic friction as felt by a molecule near a metal surface for the general case that molecule-metal couplings depend on nuclear coordinates. Our work generalizes a previous study by von Oppen et al. [Beilstein J. Nanotechnol. 3, 144 (2012)], where we now go beyond the Condon approximation (i.e., molecule-metal couplings are not held constant). Using a non-equilibrium Green’s function formalism in the adiabatic limit, we show that fluctuating metal-molecule couplings lead to new frictional damping terms and random forces, plus a correction to the potential of mean force. Numerical tests are performed and compared with a modified classical master equation; our results indicate that violating the Condon approximation can have a large effect on dynamics. Nutzungsrecht: © Author(s) Physics Chemical Physics Subotnik, Joseph E oth Enthalten in The journal of chemical physics Melville, NY : AIP, 1933 146(2017), 9, Seite 92304 (DE-627)129079049 (DE-600)3113-6 (DE-576)014411660 0021-9606 nnns volume:146 year:2017 number:9 pages:92304 http://dx.doi.org/10.1063/1.4965823 Volltext http://dx.doi.org/10.1063/1.4965823 http://arxiv.org/abs/1606.06110 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_59 GBV_ILN_70 GBV_ILN_2016 GBV_ILN_2279 AR 146 2017 9 92304 |
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10.1063/1.4965823 doi PQ20170721 (DE-627)OLC1992299048 (DE-599)GBVOLC1992299048 (PRQ)a1676-895a62fc7634712ad7aac9daf240010b0bea2ecb9820d0339cd197f8d50f8a900 (KEY)0048355920170000146000992304electronicfrictionnearmetalsurfacesacasewheremolec DE-627 ger DE-627 rakwb eng 540 530 DE-600 Dou, Wenjie verfasserin aut Electronic friction near metal surfaces: A case where molecule-metal couplings depend on nuclear coordinates 2017 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier We derive an explicit form for the electronic friction as felt by a molecule near a metal surface for the general case that molecule-metal couplings depend on nuclear coordinates. Our work generalizes a previous study by von Oppen et al. [Beilstein J. Nanotechnol. 3, 144 (2012)], where we now go beyond the Condon approximation (i.e., molecule-metal couplings are not held constant). Using a non-equilibrium Green’s function formalism in the adiabatic limit, we show that fluctuating metal-molecule couplings lead to new frictional damping terms and random forces, plus a correction to the potential of mean force. Numerical tests are performed and compared with a modified classical master equation; our results indicate that violating the Condon approximation can have a large effect on dynamics. Nutzungsrecht: © Author(s) Physics Chemical Physics Subotnik, Joseph E oth Enthalten in The journal of chemical physics Melville, NY : AIP, 1933 146(2017), 9, Seite 92304 (DE-627)129079049 (DE-600)3113-6 (DE-576)014411660 0021-9606 nnns volume:146 year:2017 number:9 pages:92304 http://dx.doi.org/10.1063/1.4965823 Volltext http://dx.doi.org/10.1063/1.4965823 http://arxiv.org/abs/1606.06110 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_59 GBV_ILN_70 GBV_ILN_2016 GBV_ILN_2279 AR 146 2017 9 92304 |
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We derive an explicit form for the electronic friction as felt by a molecule near a metal surface for the general case that molecule-metal couplings depend on nuclear coordinates. Our work generalizes a previous study by von Oppen et al. [Beilstein J. Nanotechnol. 3, 144 (2012)], where we now go beyond the Condon approximation (i.e., molecule-metal couplings are not held constant). Using a non-equilibrium Green’s function formalism in the adiabatic limit, we show that fluctuating metal-molecule couplings lead to new frictional damping terms and random forces, plus a correction to the potential of mean force. Numerical tests are performed and compared with a modified classical master equation; our results indicate that violating the Condon approximation can have a large effect on dynamics. |
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We derive an explicit form for the electronic friction as felt by a molecule near a metal surface for the general case that molecule-metal couplings depend on nuclear coordinates. Our work generalizes a previous study by von Oppen et al. [Beilstein J. Nanotechnol. 3, 144 (2012)], where we now go beyond the Condon approximation (i.e., molecule-metal couplings are not held constant). Using a non-equilibrium Green’s function formalism in the adiabatic limit, we show that fluctuating metal-molecule couplings lead to new frictional damping terms and random forces, plus a correction to the potential of mean force. Numerical tests are performed and compared with a modified classical master equation; our results indicate that violating the Condon approximation can have a large effect on dynamics. |
| abstract_unstemmed |
We derive an explicit form for the electronic friction as felt by a molecule near a metal surface for the general case that molecule-metal couplings depend on nuclear coordinates. Our work generalizes a previous study by von Oppen et al. [Beilstein J. Nanotechnol. 3, 144 (2012)], where we now go beyond the Condon approximation (i.e., molecule-metal couplings are not held constant). Using a non-equilibrium Green’s function formalism in the adiabatic limit, we show that fluctuating metal-molecule couplings lead to new frictional damping terms and random forces, plus a correction to the potential of mean force. Numerical tests are performed and compared with a modified classical master equation; our results indicate that violating the Condon approximation can have a large effect on dynamics. |
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| container_issue |
9 |
| title_short |
Electronic friction near metal surfaces: A case where molecule-metal couplings depend on nuclear coordinates |
| url |
http://dx.doi.org/10.1063/1.4965823 http://arxiv.org/abs/1606.06110 |
| remote_bool |
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| author2 |
Subotnik, Joseph E |
| author2Str |
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| doi_str |
10.1063/1.4965823 |
| up_date |
2024-07-04T04:40:31.288Z |
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