反铁磁材料CrPS_(4)的稳定性及成键分析  

Stability and Bonding Analysis of Antiferromagnetic Material CrPS_(4)

作　　者：刘立娥 方志刚[1] 宋静丽 原琳 魏代霞 LIU Lie;FANG Zhigang;SONG Jingli;YUAN Lin;WEI Daixia(Liaoning University of Science and Technology,School of Chemical Engineering,Anshan 114051,China)

机构地区：[1]辽宁科技大学化学工程学院,辽宁鞍山114051

出　　处：《材料科学与工程学报》2024年第2期284-289,298,共7页Journal of Materials Science and Engineering

基　　金：国家自然科学基金重点资助项目(51634004);国家级大学生创新创业训练计划资助项目(202010146009,202010146016,202110146027);辽宁省大学生创新创业训练计划资助项目(S202110146030,S202110146056,S202110146052,S202110146055,S202110146040,S202110146049)。

摘　　要：根据拓扑学原理,基于密度泛函理论,从能量、能隙差、键级、键级贡献率和键长五个方面对反铁磁材料CrPS_(4)的稳定性与成键情况进行分析。研究表明,团簇的16种稳定构型含二、四重态各8种,其中平面形2种、三角双锥带帽型11种、四角双锥型1种、四棱锥带帽2种。在所有构型中,无论是热力学稳定性还是化学稳定性,构型1^((4))均居于首位,稳定性较好。化学键的键级贡献率因构型不同而异。综合分析发现,化学键强度大小依次为:Cr—S>S—P>S—S,S—S键最不稳定,甚至在有些构型中不易形成,即使形成,也极易断裂,而Cr—P键就很稳定,但与其他三种化学键的强度关系不易确定。In order to study the stability and bonding of cluster CrPS_(4),based on the principle of topology and density functional theory,the antiferromagnetic material of CrPS_(4) was analyzed from five aspects:energy,energy gap,bond level,bond level contribution rate and bond length.The following conclusions were obtained:the 16 stable configurations of the cluster include eight binary and quadruple states,including two planar shapes,11 triangular biconical cap types,one quadrangular biconical cap types and two quadrangular biconical cap types.Among all configurations,configuration 1^((4)) ranks first in terms of thermodynamic stability and chemical stability.The bond order contribution rate of chemical bond varies with different configurations.Through the comprehensive analysis of the average bond order and average bond length of the configurations,it is found that the relationship between the strength of the chemical bond is:Cr—S bond>S—P bond>S—S bond.The S—S bond is the most unstable,and even it is not easy to form in some configurations.Even if it is formed,it is very easy to break.Cr—P bond is very stable,but its strength relationship with the other three chemical bonds is not easy to determine.

关 键 词：反铁磁 稳定性 成键 密度泛函 键级 键长 

分 类 号：O641.12[理学—物理化学]