Geometries and electronic structures of ZrnCu(n=2-12)clusters:A joint machine-learning potential density functional theory investigation

扫码查看

原文链接

万方数据

外文摘要：Zr-based amorphous alloys have attracted extensive attention because of their large glassy formation ability,wide supercooled liquid region,high elasticity,and unique mechanical strength induced by their icosahedral local structures.To determine the microstructures of Zr-Cu clusters,the stable and metastable geometry of ZrnCu(n=2-12)clusters are screened out via the CALYPSO method using machine-learning potentials,and then the electronic structures are in-vestigated using density functional theory.The results show that the ZrnCu(n ≥ 3)clusters possess three-dimensional geometries,ZrnCu(n ≥ 9)possess cage-like geometries,and the Zr12Cu cluster has icosahedral geometry.The binding energy per atom gradually gets enlarged with the increase in the size of the clusters,and ZrnCu(n=5,7,9,12)have relatively better stability than their neighbors.The magnetic moment of most ZrnCu clusters is just 1μB,and the main components of the highest occupied molecular orbitals(HOMOs)in the Zr12Cu cluster come from the Zr-d state.There are hardly any localized two-center bonds,and there are about 20 σ-type delocalized three-center bonds.

外文关键词：

geometries and electronic structuresmagnetic and chemical bondsmachine learning potentialsZr-Cu clusters

作者：

王一志、崔秀花、刘静、井群、段海明、曹海宾

展开 >

作者单位：

Xinjiang Key Laboratory of Solid State Physics and Devices,Xinjiang University,Urumqi 830017,China

School of Physical Science and Technology,Xinjiang University,Urumqi 830017,China

Department of Physics,College of Sciences,Shihezi University,Shihezi 832000,China

基金：

National Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of China

项目编号：

118640401196403711664038

出版年：

2024

DOI：

10.1088/1674-1056/acd5c2

中国物理B(英文版)

中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDEI

影响因子：0.995

ISSN：1674-1056

年,卷(期)：2024.33(1)

参考文献量87