PMID- 27782491
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20170217
LR  - 20170217
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 145
IP  - 15
DP  - 2016 Oct 21
TI  - Kondo screening and spin excitation in few-layer CoPc molecular assembly stacking 
      on Pb(111) surface: A DFT+HEOM study.
PG  - 154301
AB  - Transition metal phthalocyanine molecules adsorbed on a metal substrate exhibit 
      rich spin-related phenomena such as magnetic anisotropy, spin excitation, and 
      Kondo effect. In this work, we investigate theoretically few-layer cobalt 
      phthalocyanine (CoPc) molecular assembly stacking on Pb(111) surface with the use 
      of a combined density functional theory (DFT) and hierarchical equations of 
      motion (HEOM) approach. Calculation results indicate that the local spin 
      properties of CoPc/Pb(111) composites depend critically on the number of 
      adsorption layers. The first layer of CoPc on the Pb(111) surface serves as a 
      spin-insulating buffer, while the CoPc molecules in the second layer exhibit 
      spin-1/2 Kondo effect with a Kondo temperature of about 22 K. In a triple-layer 
      CoPc assembly stacking on Pb(111), the antiferromagnetic coupling between the 
      second and third layers leads to local spin-flip excitations under finite bias 
      voltages, which gives rise to characteristic signatures in the differential 
      conductance spectra. The DFT+HEOM approach thus provides a practical means for 
      investigating the local electronic and spin properties of two-dimensional 
      molecular assemblies adsorbed on the metal surface. The insights obtained from 
      the first-principles based simulations could be useful for experimental 
      manipulation or design of magnetic composite systems.
FAU - Wang, Yu
AU  - Wang Y
AD  - Hefei National Laboratory for Physical Sciences at the Microscale and Synergetic 
      Innovation Center of Quantum Information and Quantum Physics, 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 and Synergetic 
      Innovation Center of Quantum Information and Quantum Physics, 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 and Synergetic 
      Innovation Center of Quantum Information and Quantum Physics, 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- 2016/10/27 06:00
MHDA- 2016/10/27 06:01
CRDT- 2016/10/27 06:00
PHST- 2016/10/27 06:00 [pubmed]
PHST- 2016/10/27 06:01 [medline]
PHST- 2016/10/27 06:00 [entrez]
AID - 10.1063/1.4964675 [doi]
PST - ppublish
SO  - J Chem Phys. 2016 Oct 21;145(15):154301. doi: 10.1063/1.4964675.