Metal-organic interaction probed by First Principles STM simulations

作者: Marie-Laure Bocquet , Bin Wang

DOI: 10.1016/J.PROGSURF.2010.09.001

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摘要: Abstract The Review is devoted to recent progress made from the combination of Scanning Tunneling Microscope (STM) experiments and First Principles atomistic simulations in chemical characterization metal–organic interfaces. Density Functional Theory (DFT) has now reached point mimic a quantitative way two pillars STM probe: imaging mode convoluting topographic electronic properties spectroscopy modes comprising elastic inelastic detection ways. We present selection hybrid interfaces ranging isolated benzene derivatives thin honeycomb carbon film – single graphene layer deposited onto transition metal surfaces. direct experimental analysis these was error-prone, necessitating confrontation with simulations. few examples thus illustrate power different kinds complement data, order unambiguously identify structure organic adsorbates.

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