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| Al12N、Al12B团簇结构和电子性质的密度泛函计算 | |
| 引用本文： | 王晓秋,王保林,赵纪军.Al12N、Al12B团簇结构和电子性质的密度泛函计算[J].原子与分子物理学报,2006,23(6):1151-1154. |
| 作者姓名： | 王晓秋 王保林 赵纪军 |
| 作者单位： | 1. 淮阴师范学院物理系,淮安,223001 2. 淮阴工学院,淮安,223001;南京大学物理系,南京,210093 3. 大连理工大学高科技研究院,大连,116024 |
| 基金项目： | 江苏省“333高层次人才培养工程”专项 |
| 摘 要： | 利用密度泛函理论研究了Al12N和Al12B团簇的原子结构和电子性质,通过各种异构体的比较,发现两种掺杂团簇的最低能量结构都是完好的二十面体(Ih)结构,N(B)原子占据在二十面体的中心.高对称性团簇形成稀疏离散的电子态密度和大的电子能隙.在Al-N之间发生较大的电荷转移.因此我们建议把Al12N团簇看作是碱金属超原子,Al12B团簇看作是卤素超原子,用来构造团簇组装固体. |
| 关 键 词： | 团簇的基态结构 结构优化 密度泛函理论 电子性质 |
| 文章编号： | 1000-0364（2006）06-1151-04 |
| 收稿时间： | 3/2/2006 12:00:00 AM |
| 修稿时间： | 2006-03-02 |
Density-functional study of structural and electronic properties of Al12N and Al12B clusters |
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| WANG Xiao-qiu,WANG Bao-lin,ZHAO Ji-jun.Density-functional study of structural and electronic properties of Al12N and Al12B clusters[J].Journal of Atomic and Molecular Physics,2006,23(6):1151-1154. | |
| Authors: | WANG Xiao-qiu WANG Bao-lin ZHAO Ji-jun |
| Institution: | 1. Department of Physics, Huaiyin Teachers College, Huaian 223001, P. R. China; 2. Institute of Huaiyin Technology, Huaian 223001 ,P. R. China;3. Department of Physics, Nanjing University, Nanjing 210093,P. R. China; 4. College of Advanced Science and Technology, Dalian University of Teehnology,Dalian 116024 ,P. R. China |
| Abstract: | The lowest energy structures and electronic properties of Al_(12)N and Al_(12)B clusters were studied using density-functional theory.The equilibrium geometries of Al_(12)N and Al_(12)B clusters were determined from a number of possible structural isomers.The ground states of Al_(12)N and Al_(12)B clusters were found are perfect N (B)-centered icosahedron and particularly stable with higher binding energy,the sparse and discrete electronic energy levels,and the larger energy gap.Large charge transfers from the Al to N site are found in the Al_(12)N clusters.We suggested the Al_(12)N could be regarded as a super-alkali atom and the Al_(12)B as the super-halogen atom for assembling cluster-based solids. |
| Keywords: | The ground states structure of clusters geometry optimization density-functional theory electronic properties |
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