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

[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.

[发布日期] 2007-11-01

[关键词] GAUSSIAN EXPANSIONS;ORBITAL METHODS;CONDUCTANCE;TRANSISTORS;FORMALISM;WIRES