Skin-depth lattice strain, core-level trap depression and valence charge polarization of Al surfaces

Author:

Wang Yan1,Bo Maolin2,Liu Yonghui2,Guo Yongling2,Wang Haibin3,Yue Jian4,Huang Yongli2

Affiliation:

1. School of Information and Electronic Engineering, Hunan University of Science and Technology, Hunan 411201, China

2. Key Laboratory of Low Dimensional Materials and, Application Technology of Ministry of Education, Xiangtan University, Hunan 411105, China

3. Mathematics and Physics Teching Department, Hunan Institute of Technology, Hengyang 421002, China

4. School of Civil Engineering, Hunan University of Science and Technology, Xiangtan, Hunan 411201, China

Abstract

Clarifying the origin for surface core-level shift (SCLS) and gaining quantitative information regarding the coordination-resolved local strain, binding energy (BE) shift and cohesive energy change have been a challenge. Here, we show that a combination of the bond order–length–strength (BOLS) premise, X-ray photoelectron spectroscopy (XPS) and the ab initio density functional theory (DFT) calculations of aluminum (Al) [Formula: see text] energy shift of Al surfaces has enabled us to derive such information, namely, (i) the [Formula: see text] energy of an isolated Al atom [Formula: see text] and its bulk shift (0.499 eV); (ii) the skin lattice contracts by up to 12.5% and the BE density increases by 70%; and (iii) the cohesive energy drops up to 38%. It is affirmed that the shorter and stronger bonds between under-coordinated atoms provide a perturbation to the Hamiltonian and hence lead to the local strain, quantum entrapment and valence charge polarization. Findings should help in understanding the phenomena of surface pre-melting and skin-high elasticity, in general.

Publisher

World Scientific Pub Co Pte Lt

Subject

Condensed Matter Physics,Statistical and Nonlinear Physics

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