Home  |  About this Journal  |  Authors  |  Referees  |  Editors  |  Contact us  |  中文版
Cite this article as: Zhang Chen-Jun,Wang Yang-Li,Xian Jia-Yu,Yang Hang. Theoretical study on Structures and Stabilities of (n=1-10)clusters [J]. J. At. Mol. Phys.(原子与分子物理学报), 2023, 40: 012003 (in Chinese)
Theoretical study on Structures and Stabilities of (n=1-10)clusters
Hits 446  Download times 97  Received:September 18, 2021  Revised:October 11, 2021
View Full Text  View/Add Comment  Download reader
DOI   
Key Words   density functional theory  ground state  stability  fragmentation energies
Author NameAffiliationE-mail
Zhang Chen-Jun* College of Science, Xi’an Aeronautical University xbdxzcj@163.com 
Wang Yang-Li 西安武警工程大学  
Xian Jia-Yu 西安航空学院理学院  
Yang Hang 西安航空学院理学院  
Abstract
    In this article, we present a systemic investigation on the indium-doped carbon clusters (n = 1–10). A theoretical study of the small indium-doped carbon clusters has been studied with density functional theory (DFT) method at the B3LYP/ LANL2DZ level. To reveal the unusual properties of the indium-doped carbon clusters, the aim of the study reported here is to provide a detailed investigation of equilibrium geometries, charge-transfer properties, binding energies, relative stabilities and fragmentation energies. Our calculations show that the linear or quasi-linear isomers with the In atom located at one end of the carbon chain are the most stable geometry in all cases. The electronic ground state is found to be a doublet state for the clusters, with the only exception of the smallest . It is generally observed that the spin contamination is not serious for all electronic ground states because the〈s2〉values are uniform and in general deviate slightly from the pure spin values, and the B3LYP wave functions are nearly spin-pure. The incremental binding energy diagram shows a strong even–odd alternation in the cluster stability for these linear , with their n-even members being much more stable than the adjacent odd-numbered ones. These parity effects also appear in the second difference in energy curves. Based on fragmentation energies accompanying various dissociation reactions, we found that losing a In atom is the dominant channel for linear clusters.

You are the 100302 visitor.

Copyright @ 2007Editorial Office of Journal of Atomic and Molecular Physics
Address: Institute of Atomic and Molecular Physics, Sichuan University  Postcode: Chengdu 610065
Tel:QQ: 3094757965  Fax:  E-mail: jamp@scu.edu.cn
Beijing E-Tiller Co., Ltd.