Cluster structure prediction via CALYPSO method

doi:10.1088/1674-1056/ab4274

中国物理B ›› 2019, Vol. 28 ›› Issue (10): 103104-103104.doi: 10.1088/1674-1056/ab4274

所属专题： TOPICAL REVIEW — CALYPSO structure prediction methodology and its applications to materials discovery

• TOPICAL REVIEW—CALYPSO structure prediction methodology and its applications to materials discovery • 上一篇下一篇

Cluster structure prediction via CALYPSO method

Yonghong Tian(田永红), Weiguo Sun(孙伟国), Bole Chen(陈伯乐), Yuanyuan Jin(金圆圆), Cheng Lu(卢成)

1 Department of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, China;
2 Centre for Science at Extreme Conditions and SUPA, School of Physics and Astronomy, The University of Edinburgh, Edinburgh EH9 3FD, United Kingdom;
3 School of Mathematics and Physics, China University of Geosciences(Wuhan), Wuhan 430074, China;
4 Department of Physics and Astronomy, University of Nevada, Las Vegas, Nevada 89154, USA

收稿日期:2019-07-31 修回日期:2019-09-06 出版日期:2019-10-05 发布日期:2019-10-05
通讯作者: Cheng Lu E-mail:cheng.lu@unlv.edu,lucheng@cug.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. U1804121 and 11304167).

Cluster structure prediction via CALYPSO method

Yonghong Tian(田永红)¹, Weiguo Sun(孙伟国)², Bole Chen(陈伯乐)², Yuanyuan Jin(金圆圆)¹, Cheng Lu(卢成)^1,3,4

1 Department of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, China;
2 Centre for Science at Extreme Conditions and SUPA, School of Physics and Astronomy, The University of Edinburgh, Edinburgh EH9 3FD, United Kingdom;
3 School of Mathematics and Physics, China University of Geosciences(Wuhan), Wuhan 430074, China;
4 Department of Physics and Astronomy, University of Nevada, Las Vegas, Nevada 89154, USA

Received:2019-07-31 Revised:2019-09-06 Online:2019-10-05 Published:2019-10-05
Contact: Cheng Lu E-mail:cheng.lu@unlv.edu,lucheng@cug.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. U1804121 and 11304167).

摘要/Abstract

摘要： Cluster science as a bridge linking atomic molecular physics and condensed matter inspired the nanomaterials development in the past decades, ranging from the single-atom catalysis to ligand-protected noble metal clusters. The corresponding studies not only have been restricted to the search for the geometrical structures of clusters, but also have promoted the development of cluster-assembled materials as the building blocks. The CALYPSO cluster prediction method combined with other computational techniques have significantly stimulated the development of the cluster-based nanomaterials. In this review, we will summarize some good cases of cluster structure by CALYPSO method, which have also been successfully identified by the photoelectron spectra experiments. Beginning with the alkali-metal clusters, which serve as benchmarks, a series of studies are performed on the size-dependent elemental clusters which possess relatively high stability and interesting chemical physical properties. Special attentions are paid to the boron-based clusters because of their promising applications. The NbSi₁₂ and BeB₁₆ clusters, for example, are two classic representatives of the silicon- and boron-based clusters, which can be viewed as building blocks of nanotubes and borophene. This review offers a detailed description of the structural evolutions and electronic properties of medium-sized pure and doped clusters, which will advance fundamental knowledge of cluster-based nanomaterials and provide valuable information for further theoretical and experimental studies.

关键词: CALYPSO method, cluster structure prediction, boron cluster, silicon cluster

Abstract: Cluster science as a bridge linking atomic molecular physics and condensed matter inspired the nanomaterials development in the past decades, ranging from the single-atom catalysis to ligand-protected noble metal clusters. The corresponding studies not only have been restricted to the search for the geometrical structures of clusters, but also have promoted the development of cluster-assembled materials as the building blocks. The CALYPSO cluster prediction method combined with other computational techniques have significantly stimulated the development of the cluster-based nanomaterials. In this review, we will summarize some good cases of cluster structure by CALYPSO method, which have also been successfully identified by the photoelectron spectra experiments. Beginning with the alkali-metal clusters, which serve as benchmarks, a series of studies are performed on the size-dependent elemental clusters which possess relatively high stability and interesting chemical physical properties. Special attentions are paid to the boron-based clusters because of their promising applications. The NbSi₁₂ and BeB₁₆ clusters, for example, are two classic representatives of the silicon- and boron-based clusters, which can be viewed as building blocks of nanotubes and borophene. This review offers a detailed description of the structural evolutions and electronic properties of medium-sized pure and doped clusters, which will advance fundamental knowledge of cluster-based nanomaterials and provide valuable information for further theoretical and experimental studies.

Key words: CALYPSO method, cluster structure prediction, boron cluster, silicon cluster

中图分类号: (Ab initio calculations)

31.15.A-

36.40.-c (Atomic and molecular clusters) 36.40.Mr (Spectroscopy and geometrical structure of clusters)

田永红, 孙伟国, 陈伯乐, 金圆圆, 卢成. Cluster structure prediction via CALYPSO method[J]. 中国物理B, 2019, 28(10): 103104-103104.

Yonghong Tian(田永红), Weiguo Sun(孙伟国), Bole Chen(陈伯乐), Yuanyuan Jin(金圆圆), Cheng Lu(卢成). Cluster structure prediction via CALYPSO method[J]. Chin. Phys. B, 2019, 28(10): 103104-103104.

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Cluster structure prediction via CALYPSO method

Cluster structure prediction via CALYPSO method

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