团簇Co_(3)FeP的热力学稳定性及电子性质  

Thermodynamic stability and electronic properties of cluster Co_(3)FeP

作　　者：毛智龙 方志刚[1] 侯欠欠 吕孟娜 许友 MAO Zhilong;FANG Zhigang;HOU Qianqian;LV Mengna;XU You(School of Chemical Engineering,University of Science and Technology Liaoning,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：《辽宁科技大学学报》2021年第4期258-262,279,共6页Journal of University of Science and Technology Liaoning

基　　金：国家自然科学基金(51634004);国家级大学生创新创业训练计划(202010146009、202010146016、202110146027);辽宁省大学生创新创业训练计划(202110146030、202110146056、202110146052、202110146055、202110146040、202110146049)。

摘　　要：以团簇Co_(3)FeP为非晶态合金Co-Fe-P三元体系的局域模型,研究其热力学稳定性和电子性质。团簇Co_(3)FeP共有9种优化构型,分别为平面五边形、三角双锥型和戴帽三棱锥型,其中单重态4种、三重态5种。构型1(3)的热力学稳定性最好,三重态比单重态的热力学稳定性好。Co原子易得到电子,P原子易失去电子,构型2(1)的电子转移能力最强。在Co原子和Fe原子内部,电子由4s轨道流向3d和4p轨道,且4s轨道对Co原子和Fe原子的电子转移贡献最大,构型的重态对Fe原子得失电子有影响。在P原子内部,电子由3s轨道流向3p和3d轨道,且3s轨道对P原子的电子转移贡献最大。Taking cluster Co_(3)FeP as the local model of the amorphous alloy Co-Fe-P ternary system,the thermodynamic stability and electronic properties were studied,and the following conclusions are obtained.There are 9 optimized configurations of the Co_(3)FeP cluster,which are planar pentagon,triangular bipyramid,and capped triangular pyramid,including 4 singlet states and 5 triplet states.The configuration 1(3)has the best thermodynamic stability,and the triplet state has better thermodynamic stability than the singlet state.It is easy for Co atom to get electrons and P atom to lose electrons,and the configuration 2(1)has the strongest elec-tron transfer ability.In the Co and Fe atoms,electrons flow from 4s orbital to 3d and 4p orbital,and the 4s or-bital contributes the most to the electron transfer of the Co and Fe atoms.At the same time,the spin multiplici-ty of the configuration affects electron gaining and losing of the Fe atoms.In the P atom,electrons flow from 3s orbital to 3p and 3d orbitals,and the 3s orbital contributes the most to the electron transfer of the P atom.

关 键 词：团簇Co_(3)FeP 密度泛函理论 热力学稳定性 电子性质 

分 类 号：O641.12[理学—物理化学]