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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]) |
ISSN | 1948-7185 |
卷号 | 12期号:31页码:7537-7544 |
发表状态 | 已发表 |
DOI | 10.1021/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 |
引用统计 | 正在获取...
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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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