IR
(Mg_3N_2)_2H_m(m=1~6)团簇的结构和光谱特性
李文强; 张丙文
2015-06-25
Source Publication甘肃科学学报
ISSNISSN:1004-0366
Issue2015年03期Pages:8-12
Abstract运用密度泛函理论(DFT)中的杂化密度泛函B3LYP方法在6-311G*基组水平上对(Mg3N2)2Hm(m=1~6)团簇的可能几何结构进行优化,预测了其最稳定结构,并对最稳定结构的振动特性及稳定性进行分析。结果表明:—NH和—NH2在团簇中保持完整性,团簇可以很好地描述晶体的储氢行为;(Mg3N2)2H2具有较好的稳定性。
Keyword(Mg3N2)2Hm团簇 基态结构 密度泛函理论
DOI10.16468/j.cnki.issn1004-0366.2015.03.002
URL查看原文
Indexed ByCNKI
Language中文
Document Type期刊论文
Identifierhttp://ir.lut.edu.cn/handle/2XXMBERH/7059
Collection兰州理工大学
Affiliation兰州理工大学理学院
First Author AffilicationColl Sci
First Signature AffilicationColl Sci
Recommended Citation
GB/T 7714
李文强,张丙文. (Mg_3N_2)_2H_m(m=1~6)团簇的结构和光谱特性[J]. 甘肃科学学报,2015(2015年03期):8-12.
APA 李文强,&张丙文.(2015).(Mg_3N_2)_2H_m(m=1~6)团簇的结构和光谱特性.甘肃科学学报(2015年03期),8-12.
MLA 李文强,et al."(Mg_3N_2)_2H_m(m=1~6)团簇的结构和光谱特性".甘肃科学学报 .2015年03期(2015):8-12.
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