Can molecular projected density of states (PDOS) be systematically used in electronic conductance analysis?

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 relevan...

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Bibliographic Details
Main Authors: Tonatiuh Rangel, Gian-Marco Rignanese, Valerio Olevano
Format: Article
Language:English
Published: Beilstein-Institut 2015-06-01
Series:Beilstein Journal of Nanotechnology
Subjects:
benzene-diamine
benzene-dithiol
DFT-Landauer
molecular electronics
nanoelectronics
quantum transport
Online Access:https://doi.org/10.3762/bjnano.6.128

Internet

https://doi.org/10.3762/bjnano.6.128

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