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[Mg(NH_2)_2]_n(n=15)团簇的密度泛函理论研究
陈玉红1; 康龙2; 张材荣1; 罗永春2; 马军1
2008
Source Publication物理学报
ISSN1000-3290
Volume57Issue:8Pages:4866-4874
Abstract用密度泛函理论的杂化密度泛函B3LYP方法在6-31G*基组水平上对[Mg(NH_2)_2]_n(n=15)团簇各种可能的构型进行几何结构优化,预测了各团簇的最稳定结构.对最稳定结构的振动特性、成键特性、电荷特性等进行了理论研究.结果表明:团簇易形成链状结构,MgN键长为0.1900.234nm,NH键长为0.1010.103nm,HNH键角为100.2°107.5°;团簇中Mg原子的自然电荷在1.585e1.615e之间,N原子的自然电荷在-1.551e-1.651e之间,H原子的自然电荷在0.369e0.403e之间,NH_2基的自然电荷在-0.784e-0.845e之间,Mg原子和NH_2基之间相互作用呈现较强的离子性.团簇结构及光谱与晶体比较表明,NH_2基在团簇和晶体中均保持其完整性.
Keyword[Mg(NH_2)_2]_n(n=15)团簇 密度泛函理论 结构与性质 储氢材料
Indexed ByCSCD
Language中文
WOS Research AreaPhysics
WOS SubjectPHYSICS MULTIDISCIPLINARY
CSCD IDCSCD:3339638
Document Type期刊论文
Identifierhttp://ir.lut.edu.cn/handle/2XXMBERH/76101
Collection理学院
材料科学与工程学院
Affiliation1.兰州理工大学物理系, 兰州, 甘肃 730050, 中国
2.兰州理工大学, 甘肃省有色金属新材料重点实验室, 兰州, 甘肃 730050, 中国
First Author AffilicationLanzhou University of Technology
First Signature AffilicationLanzhou University of Technology
Recommended Citation
GB/T 7714
陈玉红,康龙,张材荣,等. [Mg(NH_2)_2]_n(n=15)团簇的密度泛函理论研究[J]. 物理学报,2008,57(8):4866-4874.
APA 陈玉红,康龙,张材荣,罗永春,&马军.(2008).[Mg(NH_2)_2]_n(n=15)团簇的密度泛函理论研究.物理学报,57(8),4866-4874.
MLA 陈玉红,et al."[Mg(NH_2)_2]_n(n=15)团簇的密度泛函理论研究".物理学报 57.8(2008):4866-4874.
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