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NiB20-团簇的结构、电子和光谱特性研究

Investigation of Structure, Electronic and Spectral Properties of NiB20- Cluster

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摘要

基于卡里普索结构预测方法和密度泛函理论,研究了Ni原子掺杂 B20-团簇的结构、电子和光谱特性。首先在PBE0/6-311+G(d)标准下优化得到了 B20-和Ni B20-团簇的基态结构, B20-的基态结构同实验结果符合得很好,Ni B20-的基态为一个Ni原子被两个B10环包裹在中间的管状结构;然后基于该基态结构分析了团簇的自然布局分布和自然电子组态、分子轨道等电子特性。结果表明,电荷从Ni原子向B原子转移,Ni和B原子之间存在强烈的spd轨道杂化。最后利用Multiwfn程序拟合出了团簇的光电子能谱、红外和拉曼光谱,并分析了主要特征峰的归属,希望为Ni原子掺杂硼纳米材料的制备和表征提供重要参考。

Abstract

In this study, we employed the CALYPSO structure searching method and density functional theory to systematically investigate the structural, electronic and spectral properties of a Ni-doped B20- cluster. The lowest energy structures of B20- and Ni B20- were obtained with the PBE0/6-311+G(d) level. The obtained structure of B20- is consistent with previous experimental and theoretical research reports. The Ni B20- cluster is composed of a nickel atom sandwiched by two B10 monocyclic rings. Furthermore, the natural population analysis, the natural electron configuration and molecular orbitals were studied based on the lowest energy structures. The results show that charges are transferred from Ni to B atoms and strong spd hybridization occurs in the Ni and B atoms. Finally, we simulated the photoelectron spectroscopy, IR, and Raman spectra, and assigned the main vibrational peaks for further experimental investigation. This research presents a powerful reference for future experimental synthesis and characterization of nickel-doped boron-based nanomaterials.

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中图分类号:O469

DOI:10.3788/AOS202040.2016001

所属栏目:材料

基金项目:国家自然科学基金、河南省高等学校青年骨干教师培养计划、河南省科技攻关项目、郑州师范学院2018年度校级教学改革研究项目;

收稿日期:2020-06-05

修改稿日期:2020-06-28

网络出版日期:2020-10-01

作者单位    点击查看

李成刚:郑州师范学院物理与电子工程学院, 河南 郑州 450044郑州大学化工与能源学院, 河南 郑州 450001
张洁:郑州师范学院物理与电子工程学院, 河南 郑州 450044
申梓刚:郑州师范学院物理与电子工程学院, 河南 郑州 450044
崔颍琦:郑州师范学院物理与电子工程学院, 河南 郑州 450044
任保增:郑州大学化工与能源学院, 河南 郑州 450001
袁玉全:四川轻化工大学物理与电子工程学院, 四川 自贡 643000
胡燕飞:四川轻化工大学物理与电子工程学院, 四川 自贡 643000

联系人作者:张洁(zznu_lcg@163.com)

备注:国家自然科学基金、河南省高等学校青年骨干教师培养计划、河南省科技攻关项目、郑州师范学院2018年度校级教学改革研究项目;

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引用该论文

Li Chenggang,Zhang Jie,Shen Zigang,Cui Yingqi,Ren Baozeng,Yuan Yuquan,Hu Yanfei. Investigation of Structure, Electronic and Spectral Properties of NiB20- Cluster[J]. Acta Optica Sinica, 2020, 40(20): 2016001

李成刚,张洁,申梓刚,崔颍琦,任保增,袁玉全,胡燕飞. NiB20-团簇的结构、电子和光谱特性研究[J]. 光学学报, 2020, 40(20): 2016001

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