Ab initio study of a mechanically gated molecule: From weak to strong correlation

作者:Greuling A; Rohlfing M*; Temirov R; Tautz F S; Anders F B
来源:Physical Review B, 2011, 84(12): 125413.
DOI:10.1103/PhysRevB.84.125413

摘要

The electronic spectrum of a chemically contacted molecule in the junction of a scanning tunneling microscope can be modified by tip retraction. We analyze this effect by a combination of density-functional, many-body perturbation, and numerical renormalization-group theories taking into account both the nonlocality and the dynamics of electronic correlation. Our findings, in particular the evolution from a broad quasiparticle resonance below to a narrow Kondo resonance at the Fermi energy, correspond to the experimental observations.

  • 出版日期2011-9-6