| 引用本文格式: Zhang Song,Cheng Lu,Wu Xue-Ke. First principles study of geometry structures and properties of M@B12N12 (M=Sc-Zn) clusters [J]. J. At. Mol. Phys., 2025, 42: 042006 (in Chinese) [张颂,程露,吴学科. 第一性原理对M@B12N12 (M=Sc-Zn)团簇结构和性质的研究 [J]. 原子与分子物理学报, 2025, 42(4): 042006] |
| |
| 第一性原理对M@B12N12 (M=Sc-Zn)团簇结构和性质的研究 |
| First principles study of geometry structures and properties of M@B12N12 (M=Sc-Zn) clusters |
| 摘要点击 203 全文点击 220 投稿时间：2023-09-26 修订日期：2023-10-21 |
| 查看全文 查看/发表评论 |
| DOI编号
10.19855/j.1000-0364.2025.042006 |
| 中文关键词
团簇 结构 性质 第一性原理 |
| 英文关键词
Clusters Structures Properties First principles |
| 基金项目
贵州省普通本科高等学校青年科技人才成长项目（黔教合 KY 字[2017]329） |
|
|
| 中文摘要
|
| 利用基于密度泛函理论的第一性原理对M@B12N12 (M=Sc-Zn)团簇的几何、电子结构，电偶极性和红外吸收光谱进行详细的研究。结果显示：当B12N12团内嵌过渡金属原子后，虽然结构稳定性稍稍降低，但其化学活性得到提高，摩尔体积明显增大。过渡金属原子与B12N12结合的过程中，除Cu和B原子外，剩余金属与N原子的Mulliken电荷出现负值。另外，金属原子的加入，不仅增加电偶极矩和极化率的值，还促使其红外吸收光谱发生红移。 |
| 英文摘要
|
| The geometric, electronic structure, electric dipole properties and infrared absorption spectra of M@B12N12 (M=Sc-Zn) clusters have been investigated in detail by using the first principles of density functional theory. The results show that although the structural stability of B12N12 clusters is slightly reduced, the chemical activity of B12N12 clusters is improved, and the molar volume is obviously increased after embedding transition metal atoms. In the process of binding between the transition metal atom and B12N12 cluster, the Mulliken charge of the remaining metal and the N atom appears negative except for Cu and B atoms. In addition, the addition of metal atoms not only increases the value of electric dipole moment and polarizability, but also causes the infrared absorption spectrum to redshift. |
