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Electron tunnelling at the Pt(100)|water interface

Electron tunnelling at the Pt(100)|water interface
Electron tunnelling at the Pt(100)|water interface
Electron tunnelling through the Pt(100)\water interface was studied by numerical methods. Molecular dynamics simulation was used to generate equilibrated configurations of the system. Then the potential barrier profiles, experienced by a tunnelling electron, were obtained by calculating the potential energy of the electron due to the surrounding water molecules. Finally the tunnelling probability profile of the electron was computed in one dimension perpendicular to the platinum surface above different adsorption sites. The potential barrier profiles show that tunnelling is highly improbable from a top site and that it is also hindered from a bridge site. At a hollow site, however, the probability of tunnelling through the adsorbed water layer is highly increased; it is only restrained by the second water layer. The potential barrier in the bulk is nearly constant as it is expected for homogeneous dielectrics. The tunnelling probability profiles show that on average there is a steep decrease of the probability next to the Pt(100) surface and that it increases if the tip is 0.2 to 0.3 nm farther away in accordance with experimental observations. This indicates that our calculations give at least a qualitatively correct approximation of the tunnelling barrier. The agreement between theory and experiment also strongly supports the validity of our present picture of the structure of the Pt(100)\water interface.
electron tunnelling, pt(100)vertical bar water interface, numerical simulationscanning-tunneling-microscopy, electrochemical stm, molecular-dynamics, water, mechanisms, simulation, barriers, surfaces, liquid
1572-6657
37-44
Nagy, G.
251588df-9b82-40ae-81a1-87df9cc48e0c
Denuault, G.
5c76e69f-e04e-4be5-83c5-e729887ffd4e
Nagy, G.
251588df-9b82-40ae-81a1-87df9cc48e0c
Denuault, G.
5c76e69f-e04e-4be5-83c5-e729887ffd4e

Nagy, G. and Denuault, G. (1997) Electron tunnelling at the Pt(100)|water interface. Journal of Electroanalytical Chemistry, 437 (1-2), 37-44. (doi:10.1016/S0022-0728(97)00061-2).

Record type: Article

Abstract

Electron tunnelling through the Pt(100)\water interface was studied by numerical methods. Molecular dynamics simulation was used to generate equilibrated configurations of the system. Then the potential barrier profiles, experienced by a tunnelling electron, were obtained by calculating the potential energy of the electron due to the surrounding water molecules. Finally the tunnelling probability profile of the electron was computed in one dimension perpendicular to the platinum surface above different adsorption sites. The potential barrier profiles show that tunnelling is highly improbable from a top site and that it is also hindered from a bridge site. At a hollow site, however, the probability of tunnelling through the adsorbed water layer is highly increased; it is only restrained by the second water layer. The potential barrier in the bulk is nearly constant as it is expected for homogeneous dielectrics. The tunnelling probability profiles show that on average there is a steep decrease of the probability next to the Pt(100) surface and that it increases if the tip is 0.2 to 0.3 nm farther away in accordance with experimental observations. This indicates that our calculations give at least a qualitatively correct approximation of the tunnelling barrier. The agreement between theory and experiment also strongly supports the validity of our present picture of the structure of the Pt(100)\water interface.

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More information

Published date: 1997
Additional Information: YN632
Keywords: electron tunnelling, pt(100)vertical bar water interface, numerical simulationscanning-tunneling-microscopy, electrochemical stm, molecular-dynamics, water, mechanisms, simulation, barriers, surfaces, liquid

Identifiers

Local EPrints ID: 179257
URI: http://eprints.soton.ac.uk/id/eprint/179257
ISSN: 1572-6657
PURE UUID: f50cef54-d9a7-49c6-8db0-fbf39f1f9e44
ORCID for G. Denuault: ORCID iD orcid.org/0000-0002-8630-9492

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Date deposited: 08 Apr 2011 08:22
Last modified: 15 Mar 2024 02:44

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Contributors

Author: G. Nagy
Author: G. Denuault ORCID iD

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