Electronic binding energy and thermal relaxation of Li and LiNa atomic alloying clusters.
We examined the effects of atomic hetero- and under-coordination on the relaxation of the interatomic bonding and electronic binding energy of Li and LiNa cluster alloying using a combination of the bond-order-length-strength correlation and density functional theory calculations. We found that bond nature alteration by heterocoordination, bond relaxation by thermal excitation and atomic coordination contribute intrinsically to the core-level energy shifts with resolution of the binding energy at the atomic sites of terrace edges, facets, and bulk of the LiNa alloy nanoclusters. Our strategies may simplify the complexity of core electron binding energies in analyzing the experimental data of the irregularly coordinating atoms.
College of Mechanical and Electrical Engineering, Yangtze Normal University, Chongqing 408100, China. 20090008@yznu.cn and Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105, China. huangyongli@xtu.edu.cn.
Maolin
M
Bo
Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105, China. huangyongli@xtu.edu.cn.
Yongling
Y
Guo
School of Information and Electronic Engineering, Hunan University of Science and Technology, Hunan 411201, China.
Yan
Y
Wang
Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105, China. huangyongli@xtu.edu.cn.
Yonghui
Y
Liu
College of Mechanical and Electrical Engineering, Yangtze Normal University, Chongqing 408100, China. 20090008@yznu.cn.
Cheng
C
Peng
NOVITAS, School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798, Singapore. ecqsun@ntu.edu.sg.
Chang Q
CQ
Sun
Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105, China. huangyongli@xtu.edu.cn.
Yongli
Y
Huang