PMID- 36648279
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20230202
LR  - 20230202
IS  - 2040-3372 (Electronic)
IS  - 2040-3364 (Linking)
VI  - 15
IP  - 5
DP  - 2023 Feb 2
TI  - Tweezer-like magnetic tip control of the local spin state in the FeOEP/Pb(111) 
      adsorption system: a preliminary exploration based on first-principles 
      calculations.
PG  - 2369-2376
LID - 10.1039/d2nr04379c [doi]
AB  - The magnetic interactions between the spin-polarized scanning tunnelling 
      microscopy (SP-STM) tip and the localized spin impurities lead to various forms 
      of the Kondo effect. Although these intriguing phenomena enrich Kondo physics, 
      detailed theoretical simulations and explanations are still lacking due to the 
      rather complex formation mechanisms. Here, by combining density functional theory 
      (DFT), complete active space self-consistent field (CASSCF) theory, and 
      hierarchical equations of motion (HEOM) methods, we perform 
      first-principles-based simulation to elaborate the regulation process of the 
      magnetic Co-tip on the spin state and transport behaviour of FeOEP/Pb(111) 
      system. Compared with the non-magnetic tip, the stronger interaction between the 
      magnetic tip and FeOEP molecule results in a more drastic deformation of the 
      molecular structure with more electron transfer from the local environment to 
      Fe-3d orbitals. The magnetic anisotropy of FeOEP changes very drastically from 
      positive values in the tunnelling region to negative values in the contact 
      region. The ferromagnetic electron correlation between the magnetic tip and the 
      molecule induces an asymmetric Kondo line-shape near the Fermi level. This work 
      highlights that the DFT + CASSCF + HEOM approach can not only predict complex 
      quantum phenomena and explain underlying physical mechanisms, but also facilitate 
      the design of more fascinating quantum control experiments.
FAU - Wang, Xiaoli
AU  - Wang X
AD  - College of Chemistry and Chemical Engineering, Dezhou University, Dezhou 253023, 
      China.
FAU - Zhuang, Qingfeng
AU  - Zhuang Q
AD  - Hefei National Research Center for Physical Sciences at the Microscale, 
      University of Science and Technology of China, Hefei, Anhui 230026, China. 
      xyangli@ustc.edu.cn.
FAU - Wu, Ping
AU  - Wu P
AD  - College of Chemistry and Chemical Engineering, Dezhou University, Dezhou 253023, 
      China.
FAU - Liu, Leifang
AU  - Liu L
AD  - College of Chemistry and Chemical Engineering, Dezhou University, Dezhou 253023, 
      China.
FAU - Wang, Fang
AU  - Wang F
AD  - College of Chemistry and Chemical Engineering, Dezhou University, Dezhou 253023, 
      China.
FAU - Zhang, Xiaolei
AU  - Zhang X
AD  - College of Chemistry and Chemical Engineering, Dezhou University, Dezhou 253023, 
      China.
FAU - Li, Xiangyang
AU  - Li X
AUID- ORCID: 0000-0002-0142-8522
AD  - Hefei National Research Center for Physical Sciences at the Microscale, 
      University of Science and Technology of China, Hefei, Anhui 230026, China. 
      xyangli@ustc.edu.cn.
FAU - Zheng, Xiao
AU  - Zheng X
AD  - Hefei National Research Center for Physical Sciences at the Microscale, 
      University of Science and Technology of China, Hefei, Anhui 230026, China. 
      xyangli@ustc.edu.cn.
LA  - eng
PT  - Journal Article
DEP - 20230202
PL  - England
TA  - Nanoscale
JT  - Nanoscale
JID - 101525249
SB  - IM
EDAT- 2023/01/18 06:00
MHDA- 2023/01/18 06:01
CRDT- 2023/01/17 09:32
PHST- 2023/01/18 06:00 [pubmed]
PHST- 2023/01/18 06:01 [medline]
PHST- 2023/01/17 09:32 [entrez]
AID - 10.1039/d2nr04379c [doi]
PST - epublish
SO  - Nanoscale. 2023 Feb 2;15(5):2369-2376. doi: 10.1039/d2nr04379c.