Theoretical Study on the Aggregation of Copper Clusters on a Liquid Surface

The ground state structures of copper clusters with different sizes along with their aggregation have been systematic investigated using Amsterdam Density Functional (ADF) and Atomistix ToolKit (ATK) programs. On the basis of geometry optimization, some Cu clusters with more stable structures which...

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Bibliographic Details
Published in:Materials 2019-11, Vol.12 (23), p.3877
Main Authors: Mao, Hong-Ying, Li, Bao-Xing, Ding, Wang-Feng, Zhu, Yu-Hong, Yang, Xu-Xin, Li, Chao-Yang, Ye, Gao-Xiang
Format: Article
Language:English
Subjects:
Agglomeration
Approximation
Charge distribution
Clusters
Copper
Energy
Geometry
Icosahedrons
Investigations
Liquid surfaces
Methods
Molecular orbitals
Optimization
Software packages
Substrates
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Summary:The ground state structures of copper clusters with different sizes along with their aggregation have been systematic investigated using Amsterdam Density Functional (ADF) and Atomistix ToolKit (ATK) programs. On the basis of geometry optimization, some Cu clusters with more stable structures which were not reported previously have been revealed. In most cases, these Cu clusters prefer to adopt icosahedral structures which originate from the 13-atom icosahedron. It has also been demonstrated that the interaction between two Cu clusters is anisotropic, which is attributed to their charge distribution, especially the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of Cu clusters. Moreover, we have carried out the simulation of Cu clusters aggregation on the silicone oil substrate by means of Monte Carlo (MC) method, which shows good consistence with our previous experimental studies.
ISSN:1996-1944
1996-1944
DOI:10.3390/ma12233877