| VB2n-(n=8~12)团簇几何结构、电子及热力学特性的理论研究 | |
| Theoretical Study on Geometric Structures, Electronic, and Thermodynamics Properties of VB2n- (n=8-12) Clusters | |
| 摘要: 基于卡里普索结构预测程序和密度泛函理论的第一性原理计算，搜索确定了VB2n-（n=8~12）团簇的基态和亚稳态结构。结果发现，V原子的掺杂完全改变了原硼团簇的结构并提高了原体系的稳定性。掺杂体系基态结构分别呈现高对称性的鼓状（VB16-：C2v）、管状（VB18-：C2v和VB20-：Cs）及笼状（VB22-：C2和VB24-：D3h）结构。基于基态结构，研究了体系的电荷转移和极化率，拟合出了光电子能谱、红外和拉曼谱图，分析了流变键和芳香特性。最后，研究了体系的热力学特性，讨论了温度对热力学参数的影响。 | |
| 关键词: 卡里普索 VB2n-团簇 几何结构 特性 | |
| 基金项目: 国家自然科学基金（No.11904328，12104416）、河南省高等学校青年骨干教师培养计划（No.2018GGJS163）、郑州师范学院青年骨干教师培养计划（No.QNGG-211361）、郑州师范学院本科教学改革研究项目（No.JXGG-20773）和郑州师范学院优秀基层教学组织建设项目（物理与电子工程学院物理学教研室）资助 | |
| Abstract: The geometric structures, electronic, and thermodynamic properties of vanadium doped boron clusters, VB2n- (n=8-12), were investigated systemically by using CALYPSO searching method and density functional theory. It is found that vanadium atom doping significantly modifies the structures of the boron clusters and strong the chemical activity of systems. A drum-shaped structure is the global minimum for VB16- cluster with C2v point symmetry. Tubular-shaped VB18- and VB20- with C2v and Cs symmetry exhibit a metal-centred tubular with a B2 unit over the B16 and B 18 drum, respectively. For VB22- and VB24- clusters, vanadium atom tends to encapsulate into boron cages. Based on the lowest energy structures, the charge transfer and polarizability were explored, the photoelectron spectra, infrared spectra, and Raman spectra were simulated, the fluxional bonds and aromatic properties were analyzed. At last, the thermodynamic properties were investigated, the thermodynamics parameters were discussed for the lowest energy structures of VB2n- (n=8-12) clusters. | |
| Keywords: CALYPSO VB2n- clusters geometric structures properties | |
| 投稿时间：2022-02-08 修订日期：2022-05-09 | |
| 摘要点击次数: 1268 | |
| 全文下载次数: 985 | |
| 李成刚,崔颍琦,田浩,张洁,邵琴琴,申梓刚,任保增.VB2n-(n=8~12)团簇几何结构、电子及热力学特性的理论研究[J].无机化学学报,2022,38(8):1523-1532. | |
| 查看全文 查看/发表评论 下载PDF阅读器 | |
| Support information: | |
|
| |
|
| |
|
| |