PMID- 25173036
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20150511
LR  - 20140901
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 141
IP  - 8
DP  - 2014 Aug 28
TI  - Understanding the Kondo resonance in the d-CoPc/Au(111) adsorption system.
PG  - 084713
LID - 10.1063/1.4893953 [doi]
AB  - 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 dz(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.
FAU - Wang, Yu
AU  - Wang Y
AD  - Hefei National Laboratory for Physical Sciences at the Microscale, University of 
      Science and Technology of China, Hefei, Anhui 230026, China.
FAU - Zheng, Xiao
AU  - Zheng X
AD  - Hefei National Laboratory for Physical Sciences at the Microscale, University of 
      Science and Technology of China, Hefei, Anhui 230026, China.
FAU - Li, Bin
AU  - Li B
AD  - Hefei National Laboratory for Physical Sciences at the Microscale, University of 
      Science and Technology of China, Hefei, Anhui 230026, China.
FAU - Yang, Jinlong
AU  - Yang J
AD  - Hefei National Laboratory for Physical Sciences at the Microscale, University of 
      Science and Technology of China, Hefei, Anhui 230026, China.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
EDAT- 2014/09/01 06:00
MHDA- 2014/09/01 06:01
CRDT- 2014/09/01 06:00
PHST- 2014/09/01 06:00 [entrez]
PHST- 2014/09/01 06:00 [pubmed]
PHST- 2014/09/01 06:01 [medline]
AID - 10.1063/1.4893953 [doi]
PST - ppublish
SO  - J Chem Phys. 2014 Aug 28;141(8):084713. doi: 10.1063/1.4893953.