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 language | English |
|---|---|
| Pages (from-to) | 3909-3915 |
| Number of pages | 7 |
| Journal | Physical Review B |
| Volume | 44 |
| Issue number | 8 |
| DOIs | |
| Publication status | Published - 1991 |
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ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
All-electron ab initio self-consistent-field study of electron transfer in scanning tunneling microscopy at large and small tip-sample separations : Supermolecule approach. / Farazdel, Abbas; Dupuis, Michel.
In: Physical Review B, Vol. 44, No. 8, 1991, p. 3909-3915.Research output: Contribution to journal › Article
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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
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
VL - 44
SP - 3909
EP - 3915
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 8
ER -