TY - JOUR
T1 - All-electron ab initio self-consistent-field study of electron transfer in scanning tunneling microscopy at large and small tip-sample separations
T2 - Supermolecule approach
AU - Farazdel, Abbas
AU - Dupuis, Michel
N1 - Copyright:
Copyright 2015 Elsevier B.V., All rights reserved.
PY - 1991
Y1 - 1991
N2 - 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.
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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U2 - 10.1103/PhysRevB.44.3909
DO - 10.1103/PhysRevB.44.3909
M3 - Article
AN - SCOPUS:0010795574
VL - 44
SP - 3909
EP - 3915
JO - Physical Review B
JF - Physical Review B
SN - 0163-1829
IS - 8
ER -