학술논문
Geometries and electronic structures of ZrnCu(n=2-12)clusters:A joint machine-learning potential density functional theory investigation
Document Type
Academic Journal
Author
Source
中国物理B（英文版） / Chinese Physics B. 33(1):658-666
Subject
Language
Chinese
ISSN
1674-1056
Abstract
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.