首页|反铁磁材料CrPS4的稳定性及成键分析

反铁磁材料CrPS4的稳定性及成键分析

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  • 国家科技期刊平台
  • NETL
  • NSTL
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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CrPS4 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.
Stability and Bonding Analysis of Antiferromagnetic Material CrPS4
In order to study the stability and bonding of cluster CrPS4,based on the principle of topology and density functional theory,the antiferromagnetic material of CrPS4 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.

AntiferromagnetismStabilityBondingDensity functionalBond levelBond length

刘立娥、方志刚、宋静丽、原琳、魏代霞

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辽宁科技大学 化学工程学院, 辽宁 鞍山 114051

反铁磁 稳定性 成键 密度泛函 键级 键长

国家自然科学基金重点项目国家级大学生创新创业训练计划国家级大学生创新创业训练计划国家级大学生创新创业训练计划辽宁省大学生创新创业训练计划辽宁省大学生创新创业训练计划辽宁省大学生创新创业训练计划辽宁省大学生创新创业训练计划辽宁省大学生创新创业训练计划辽宁省大学生创新创业训练计划

51634004202010146009202010146016202110146027S202110146030S202110146056S202110146052S202110146055S202110146040S202110146049

2024

10.14136/j.cnki.issn1673-2812.2024.02.016

材料科学与工程学报
浙江大学

材料科学与工程学报

CSTPCD北大核心
影响因子：0.765
ISSN：1673-2812
年,卷(期)：2024.42(2)
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