PMID- 26801014
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20160616
LR  - 20160123
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 144
IP  - 3
DP  - 2016 Jan 21
TI  - Anisotropy induced Kondo splitting in a mechanically stretched molecular 
      junction: A first-principles based study.
PG  - 034101
LID - 10.1063/1.4939843 [doi]
AB  - The magnetic anisotropy and Kondo phenomena in a mechanically stretched magnetic 
      molecular junction are investigated by combining the density functional theory 
      (DFT) and hierarchical equations of motion (HEOM) approach. The system is 
      comprised of a magnetic complex Co(tpy-SH)2 sandwiched between adjacent gold 
      electrodes, which is mechanically stretched in experiments done by Parks et al. 
      [Science 328, 1370 (2010)]. The electronic structure and mechanical property of 
      the stretched system are investigated via the DFT calculations. The HEOM approach 
      is then employed to characterize the Kondo resonance features, based on the 
      Anderson impurity model parameterized from the DFT results. It is confirmed that 
      the ground state prefers the S = 1 local spin state. The structural properties, 
      the magnetic anisotropy, and corresponding Kondo peak splitting in the axial 
      stretching process are systematically evaluated. The results reveal that the 
      strong electron correlations and the local magnetic properties of the molecule 
      magnet are very sensitive to structural distortion. This work demonstrates that 
      the combined DFT+HEOM approach could be useful in understanding and designing 
      mechanically controlled molecular junctions.
FAU - Wang, Xiaoli
AU  - Wang 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 - Hou, Dong
AU  - Hou D
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 - Yan, YiJing
AU  - Yan Y
AD  - Hefei National Laboratory for Physical Sciences at the Microscale, iChEM 
      (Collaborative Innovation Center of Chemistry for Energy Materials), University 
      of Science and Technology of China, Hefei, Anhui 230026, China.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
EDAT- 2016/01/24 06:00
MHDA- 2016/01/24 06:01
CRDT- 2016/01/24 06:00
PHST- 2016/01/24 06:00 [entrez]
PHST- 2016/01/24 06:00 [pubmed]
PHST- 2016/01/24 06:01 [medline]
AID - 10.1063/1.4939843 [doi]
PST - ppublish
SO  - J Chem Phys. 2016 Jan 21;144(3):034101. doi: 10.1063/1.4939843.