Open AccessStructural, electronic and magnetic properties of ComAln(m+n ≤ 6) clusters
Author(s) -
Qin Jian-Ping,
Rui-Rui Liang,
Luuml; Jin,
Haizhen Wu
Publication year - 2014
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.63.133102
Subject(s) - magnetism , cluster (spacecraft) , electronic structure , materials science , condensed matter physics , atom (system on chip) , physics , computer science , embedded system , programming language
Based on DFT-GGA calculations, we investigate systematically the structural, electronic and magnetic properties of ComAln (m+n ≤ 6) clusters. The calculated results show that the most stable structure of ComAln (m+n ≤ 6) clusters prefers to form the maximized number of Co–Al bonds, and is more similar to the most stable structure of pure cobalt clusters. With increasing Al atom numbers, the average magnetism of the clusters is reduced linearly. The magnetism of the ComAl (m=2–5) clusters is 4 μB smaller than that of Com+1 clusters, this agrees well with the recent Stern-Gerlach's experimental result of magnetism detection for a larger size of CoNAlM cluster. Reduction of the magnetism of ComAln clusters is mainly attributed to the non-magnetic Al element embeded and the weakening of spin polarization of the Co atoms.