Density-functional theory study of ionic inhomogeneity in metal clusters using SC-ISJM

SURFACE SCIENCE

卷:666

Article

Payami, Mahmoud¹  Mahmoodi, Tahereh² 

[1] NSTRI, Phys & Accelerators Res Sch, POB 14395-836, Tehran, Iran

[2] Islamic Azad Univ, Mashhad Branch, Dept Phys, Tehran, Iran

关键词: Metal cluster;    Jellium model;    Mechanical stability;    Density-functional theory;    Relaxation;    First-principles method;   

DOI  :  10.1016/j.susc.2017.08.003

来源: Elsevier

【 摘 要 】

In this work we have applied the recently formulated self-compressed inhomogeneous stabilized jellium model [51] to describe the equilibrium electronic and geometric properties of atomic-closed-shell simple metal clusters of Al-N (N = 13, 19, 43, 55, 79, 87, 135, 141), Na-N, and Cs-N (N = 9, 15, 27, 51, 59, 65, 89, 113). To validate the results, we have also performed first-principles pseudo-potential calculations and used them as our reference. In the model, we have considered two regions consisting of surface and inner ones, the border separating them being sharp. This generalization makes possible to decouple the relaxations of different parts of the system. The results show that the present model correctly predicts the size reductions seen in most of the clusters. It also predicts increase in size of some clusters, as observed from first-principles results. Moreover, the changes in inter-layer distances, being as contractions or expansions, are in good agreement with the atomic simulation results. For a more realistic description of the properties, it is possible to improve the method of choosing the surface thicknesses or generalize the model to include more regions than just two. (C) 2017 Elsevier B.V. All rights reserved.

【 授权许可】

Free