Can molecular projected density of states (PDOS) be systematically used in electronic conductance analysis?
نویسندگان
چکیده
منابع مشابه
Can molecular projected density of states (PDOS) be systematically used in electronic conductance analysis?
Using benzenediamine and benzenedithiol molecular junctions as benchmarks, we investigate the widespread analysis of the quantum transport conductance in terms of the projected density of states (PDOS) onto molecular orbitals (MOs). We first consider two different methods for identifying the relevant MOs: (1) diagonalization of the Hamiltonian of the isolated molecule and (2) diagonalization of...
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ژورنال
عنوان ژورنال: Beilstein Journal of Nanotechnology
سال: 2015
ISSN: 2190-4286
DOI: 10.3762/bjnano.6.128