All-electron ab initio self-consistent-field study of electron transfer in scanning tunneling microscopy at large and small tip-sample separations

Supermolecule approach

Abbas Farazdel, Michel Dupuis

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Electron transfer expressed in the context of molecular-orbital theory is used as a model for scanning tunneling microscopy. We calculate the electronic coupling matrix element Tab, ubiquitous in theories of electron transfer, by means of ab initio self-consistent-field wave functions for a supermolecule made up of a sample molecule and a tip metal atom. We find that Tab varies with the lateral position of the tip, with the tip-sample distance, and with the applied bias voltage. The features of the Tab curves are analyzed in terms of molecular orbitals.

Original languageEnglish
Pages (from-to)3909-3915
Number of pages7
JournalPhysical Review B
Volume44
Issue number8
DOIs
Publication statusPublished - 1991

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Scanning tunneling microscopy
Molecular orbitals
self consistent fields
scanning tunneling microscopy
electron transfer
Electrons
molecular orbitals
Wave functions
Bias voltage
electrons
Metals
Atoms
Molecules
wave functions
electric potential
curves
matrices
electronics
metals
atoms

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

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abstract = "Electron transfer expressed in the context of molecular-orbital theory is used as a model for scanning tunneling microscopy. We calculate the electronic coupling matrix element Tab, ubiquitous in theories of electron transfer, by means of ab initio self-consistent-field wave functions for a supermolecule made up of a sample molecule and a tip metal atom. We find that Tab varies with the lateral position of the tip, with the tip-sample distance, and with the applied bias voltage. The features of the Tab curves are analyzed in terms of molecular orbitals.",
author = "Abbas Farazdel and Michel Dupuis",
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journal = "Physical Review B-Condensed Matter",
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AU - Dupuis, Michel

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AB - Electron transfer expressed in the context of molecular-orbital theory is used as a model for scanning tunneling microscopy. We calculate the electronic coupling matrix element Tab, ubiquitous in theories of electron transfer, by means of ab initio self-consistent-field wave functions for a supermolecule made up of a sample molecule and a tip metal atom. We find that Tab varies with the lateral position of the tip, with the tip-sample distance, and with the applied bias voltage. The features of the Tab curves are analyzed in terms of molecular orbitals.

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