%0 Journal Article
%T Theoretical study on structures of Ga3N, GaN3, Ga3N2 and Ga2N3 clusters
%A Song Bin
%A Ling Li
%A Cao Pei-Lin
%A <br>宋斌
%A 凌俐
%A 曹培林
%J 中国物理 B
%D 2004
%I 
%X The structures of Ga_3N, GaN_3, Ga_3N_2 and Ga_2N_3 clusters are studied using the full-potential linear-muffin-tin-orbital molecular dynamics (FP-LMTO MD) method. Four structures for Ga_3 N, five structures for GaN_3, nine structures for Ga_3N_2 and nine structures for Ga_2N_3 have been obtained. The most stable structures of these clusters are planar ones. A strong dominance of the N－-N bond over the Ga－-N and Ga－-Ga bonds appears to control the structural skeletons, supporting the previous result obtained by Kandalam and co-workers. The most stable structures of these small GaN clusters displayed semiconductor-like properties through the calculation of the HOMO－LUMO gaps.
%K FP-LMTO MD method
%K GaN clusters
%K geometrical and electronic structures<br>氮化镓
%K 分子动力学理论
%K 原子团
%K 电子结构
%K 几何结构
%K 分子物理学
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=CD8D6A6897B9334F09D8D1648C376FB4&aid=24B386DD43761F96592BEA04E73F0643&yid=D0E58B75BFD8E51C&vid=FC0714F8D2EB605D&iid=E158A972A605785F&sid=F176272DD933A0BB&eid=C4490A71BEB872FA&journal_id=1009-1963&journal_name=中国物理&referenced_num=0&reference_num=29