Conference paper
Electronic transport in molecular devices from first principles
M. Di Ventra, N.D. Lang, et al.
ICCN 2001
We describe a theory of core-level binding-energy shifts in metals (relative to the free atom). Precise definitions of the intuitive concepts of chemical, relaxation, and configuration shifts are given which permit their straightforward and unambiguous evaluation. Parameter-free calculations for the 3d transition series agree well with experiment. The simplicity of the theory should make it widely applicable. © 1978 The American Physical Society.
M. Di Ventra, N.D. Lang, et al.
ICCN 2001
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