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Browsing Duke Faculty Articles by Subject "ab initio calculations"

DukeSpace

Browsing Duke Faculty Articles by Subject "ab initio calculations"

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  • Conductive junctions with parallel graphene sheets
    Zheng, Xiao; Ke, San-Huang; Yang, Weitao (AMER INST PHYSICS, 2010)
    The establishment of conductive graphene-molecule-graphene junction is investigated through first-principles electronic structure calculations and quantum transport calculations. The junction consists of a conjugated ...
  • Time-dependent transport through molecular junctions
    Liu, Rui; Yang, Weitao (AMER INST PHYSICS, 2010)
    We investigate transport properties of molecular junctions under two types of bias-a short time pulse or an ac bias-by combining a solution for Green's functions in the time domain with electronic structure information ...