Structural stabilities and electronic properties of Mg28-nAln clusters: A first-principles study

标题

Structural stabilities and electronic properties of Mg28-nAln clusters: A first-principles study

作者

作者:Lu, BJ (Lu, Bao-Juan)^[1,2 ]; Li, XT (Li, Xiao-Tian)^[1 ]; Zhao, YJ (Zhao, Yu-Jun)^[1,3 ]; Wang, ZY (Wang, Zhao-Yi)^[1 ]; Yang, XB (Yang, Xiao-Bao)^[1,3 ]

期刊信息

摘要

In this paper, we have constructed the alloy configurations of Mg28-nAln by replacing atoms at various possible positions, starting from the stable structures of Mg-28 and Al-28 clusters. According to the symmetry of the cluster structure, the isomers of these initial structures have been screened with the congruence check, which would reduce computational hours and improve efficiency. Using the first-principles method, the structural evolution, mixing behavior and electronic properties of Mg28-nAln clusters are investigated for all compositions. We conclude that Al atoms prefer to reside in the central positions of Mg-Al clusters and Mg atoms tend to occupy the peripheral location. The negative mixing enthalpies imply the stabilities of these Mg-Al clusters and thus possible applications in catalysis and hydrogen storage materials. Among Mg28-nAln clusters, Mg24Al4, Mg21Al7, Mg14Al14, Mg26Al2 and Mg27Al1 present relatively high thermodynamic stabilities, and the electronic properties of these stable structures are discussed with the charge distributions around the Fermi level. (C) 2017 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

关键词

KeyWords Plus:INITIO MOLECULAR-DYNAMICS; GLOBAL OPTIMIZATION; NANOALLOY CLUSTERS; ALUMINUM CLUSTERS; BINARY CLUSTERS; ALLOY CLUSTERS; N CLUSTERS; AL; NANOCLUSTERS; MG

作者信息

作者信息

通讯作者地址:Yang, XB (通讯作者)

South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China.   增强组织信息的名称     South China University of Technology

通讯作者地址:Yang, XB (通讯作者)

South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China.   增强组织信息的名称     South China University of Technology

地址:

	[ 1 ] South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China   增强组织信息的名称     South China University of Technology
	[ 2 ] Guizhou Ind Polytech Coll, Sch Elect & Informat Engn, Guiyang 550008, Guizhou, Peoples R China
	[ 3 ] South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China   增强组织信息的名称     South China University of Technology

电子邮件地址:scxbyang@scut.edu.cn

出版商

AMER INST PHYSICS, 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA

类别分类