A Pecchia et al 2006 J. Phys.: Conf. Ser. 35 349 doi:10.1088/1742-6596/35/1/032
A Pecchia1, A Gagliardi2, G Solomon3, A Di Carlo1, Th Frauenheim2 and J R Reimers3
Show affiliationsSimulated IV characteristics and inelastic electron tunneling spectra of octanedithiol chemisorbed on gold electrodes are presented. The geometric and electronic structure is obtained from calculations based on a density functional scheme. A non-equilibrium Green's function formalism is employed to deal with the transport aspect of the problem. Both the IV and the calculated spectra show good agreement with experimental results and suggest further details in the assignment and characterization of such spectra.
73.20.At Surface states, band structure, electron density of states
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Issue 1 (2006)
A Pecchia et al 2006 J. Phys.: Conf. Ser. 35 349
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