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Volumn 122, Issue 7, 2005, Pages

Contact atomic structure and electron transport through molecules

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC RELAXATION; EQUILIBRIUM CONDUCTANCE; METAL-MOLECULES; MOLECULAR CONDUCTANCE;

EID: 22944437115     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1851496     Document Type: Article
Times cited : (129)

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    • note
    • In order to reduce the computational cost, we have tried to combine a DZP basis set for the molecule with a single zeta (SZ) basis set for the leads. We found a large difference from the result of the all-DZP calculation.
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