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Chin. Phys. B, 2019, Vol. 28(10): 103104    DOI: 10.1088/1674-1056/ab4274
Special Issue: TOPICAL REVIEW — CALYPSO structure prediction methodology and its applications to materials discovery
TOPICAL REVIEW—CALYPSO structure prediction methodology and its applications to materials discovery Prev   Next  

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
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.
Keywords:  CALYPSO method      cluster structure prediction      boron cluster      silicon cluster  
Received:  31 July 2019      Revised:  06 September 2019      Published:  05 October 2019
PACS:  31.15.A- (Ab initio calculations)  
  36.40.-c (Atomic and molecular clusters)  
  36.40.Mr (Spectroscopy and geometrical structure of clusters)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. U1804121 and 11304167).
Corresponding Authors:  Cheng Lu     E-mail:  cheng.lu@unlv.edu,lucheng@cug.edu.cn

Cite this article: 

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 2019 Chin. Phys. B 28 103104

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