Tin Metal Cluster Compounds as New Third-Order Nonlinear Optical Materials by Computational Study
2021-08-12
发表期刊JOURNAL OF PHYSICAL CHEMISTRY LETTERS (IF:4.8[JCR-2023],5.3[5-Year])
ISSN1948-7185
卷号12期号:31页码:7537-7544
发表状态已发表
DOI10.1021/acs.jpclett.1c02104
摘要

It is quite appealing but challenging to predict and synthesize new nonlinear optical (NLO) materials with exceptional performance. Herein, the different Sn-4 cluster core structures and third-order NLO properties are studied through electronic structure, excited hole-electron, bonding character, and aromaticity analysis. As a result, Sn-4 clusters with ring core structure (Sn-4-R) not only have the smallest E-gap, the largest UV-vis response intensity, but also the strongest third-order NLO response in our work. As proved by natural bond orbitals' (NBO) analysis, electron localization function (ELF), and adaptive natural density partitioning (AdNDP), the Sn-4(4+) has two in-plane four center-two electron (4c-2e) Sn-Sn sigma-bonds, resulting in a good delocalization. For the first time, delocalization of metal cluster cores in tin clusters that is beneficial to the third-order NLO response is proposed, which provides a new guidance to design and prepare third-order NLO materials.

收录类别SCI ; SCIE ; EI
语种英语
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
WOS类目Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000685690500023
出版者AMER CHEMICAL SOC
原始文献类型Article
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文献类型期刊论文
条目标识符https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/127989
专题物质科学与技术学院_博士生
通讯作者Wang, Fei; Li, Qiaohong
作者单位
1.Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China;
2.ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China;
3.Minjiang Univ, Fujian Key Lab Funct Marine Sensing Mat, Fuzhou 350108, Peoples R China
第一作者单位物质科学与技术学院
推荐引用方式
GB/T 7714
Wang, Zirui,Zhao, Guoxiang,Yan, Weiyin,et al. Tin Metal Cluster Compounds as New Third-Order Nonlinear Optical Materials by Computational Study[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2021,12(31):7537-7544.
APA Wang, Zirui.,Zhao, Guoxiang.,Yan, Weiyin.,Wu, Kechen.,Wang, Fei.,...&Zhang, Jian.(2021).Tin Metal Cluster Compounds as New Third-Order Nonlinear Optical Materials by Computational Study.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,12(31),7537-7544.
MLA Wang, Zirui,et al."Tin Metal Cluster Compounds as New Third-Order Nonlinear Optical Materials by Computational Study".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 12.31(2021):7537-7544.
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