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Title: Understanding the Kondo resonance in the d-CoPc/Au(111) adsorption system

By combining the density functional theory (DFT) and a hierarchical equations of motion (HEOM) approach, we investigate the Kondo phenomena in a composite system consisting of a dehydrogenated cobalt phthalocyanine molecule (d-CoPc) adsorbed on an Au(111) surface. DFT calculations are performed to determine the ground-state geometric and electronic structures of the adsorption system. It is found that the singly occupied d{sub z{sup 2}} orbital of Co forms a localized spin, which could be screened by the substrate conduction electrons. This screening leads to the prominent Kondo features as observed in the scanning tunneling microscopy experiments. We then employ the HEOM approach to characterize the Kondo correlations of the adsorption system. The calculated temperature-dependent differential conductance spectra and the predicted Kondo temperature agree well with the experiments, and the universal Kondo scaling behavior is correctly reproduced. This work thus provides important insights into the relevant experiments, and it also highlights the applicability of the combined DFT+HEOM approach to the studies of strongly correlated condensed matter systems.
Authors:
 [1] ; ; ;  [1] ;  [2]
  1. Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22419842
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 8; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ELECTRONS; EQUATIONS OF MOTION; GROUND STATES; MOLECULES; RESONANCE; SCANNING TUNNELING MICROSCOPY; SPECTRA; SPIN; SUBSTRATES; SURFACES; TEMPERATURE DEPENDENCE