Insights into the structural evolution and electronic properties of deficient-electron sodium chloride clusters

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作者信息关键词期刊信息基础信息归属信息摘要

成果类型：

期刊论文

作者：

Guo, Shihui;Zhang, Yu*;Wang, Ping;Tang, Huang;Dai, Wei;...

通讯作者：

Zhang, Yu;Zhu, Benchao

作者机构：

[Guo, Shihui] Nanyang Inst Technol, Sch Civil Engn, Nanyang 473000, Peoples R China.

[Li, Genquan; Zhang, Yu; Wang, Ping] Nanyang Normal Univ, Dept Phys, Nanyang 473061, Peoples R China.

[Tang, Huang] Hunan City Univ, Sch Civil Engn, Yiyang 413000, Hunan, Peoples R China.

[Dai, Wei] Hubei Univ Educ, Dept Phys & Mech & Elect Engn, Wuhan 430205, Peoples R China.

[Bi, Jie] China Univ Geosci Wuhan, Sch Math & Phys, Wuhan 430074, Peoples R China.

通讯机构：

[Zhang, Yu] N

[Zhu, Benchao] H

Nanyang Normal Univ, Dept Phys, Nanyang 473061, Peoples R China.

Hubei Univ Med, Sch Publ Hlth & Management, Shiyan 442000, Peoples R China.

语种：

英文

关键词：

Density Functional Theory;CALYPSO Structural Prediction;Structural Evolution;Electronic Properties

期刊：

Materials Express

ISSN：

2158-5849

年：

2020

卷：

期：

页码：

1404-1411

DOI：

10.1166/mex.2020.1782

基金类别：

National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [11304167, U1804121]

机构署名：

本校为其他机构

院系归属：

土木工程学院

摘要：

We have explored the structural evolution and electronic properties of cationic sodium chloride (NaCl)(n)(+) (n = 1-8) clusters. The global minimum of cationic (NaCl)(n)(+) clusters have been extensively searched using CALYPSO method combined with DFT calculations. The structural evolution of (NaCl)(n)(+) clusters can be divided into three stages: linear structure, planar ring-like structure and three-dimensional structure. It is worth to note that cuboid structure is more common in the cluster series as the cluster size increases. (NaCl)(4)(+) clusters is identified as "magic number" clusters...

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Insights into the structural evolution and electronic properties of deficient-electron sodium chloride clusters

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