Self-interaction and molecular Coulomb blockade transport in ab initio Hartree-Fock theory

被引：7
|
作者：
Wang, Haitao [1 ]
Chan, Garnet Kin-Lic [1 ]
机构：
[1] Cornell Univ, Dept Chem & Chem Biol, Ithaca, NY 14853 USA
来源：
PHYSICAL REVIEW B | 2007年 / 76卷 / 19期
关键词：
D O I：
10.1103/PhysRevB.76.193310
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We calculate the transport characteristics of a cobalt polypyridyl molecular complex in the Coulomb blockade regime using ab initio Hartree-Fock theory. We reproduce qualitative features of the Coulomb blockade such as integer charging and linear dependence of the maximum conductance bias with gate voltage, and we analyze the connections between such features and the correct description of electron self-interaction in a mean-field theory.
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页数：4
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