[1]李历红,方志刚*,赵振宁,等.团簇Ni3CoP电子性质与磁性研究[J].江西师范大学学报(自然科学版),2019,(02):160-166.[doi:10.16357/j.cnki.issn1000-5862.2019.02.08]
　LI Lihong,FANG Zhigang*,ZHAO Zhenning,et al.The Study on the Electronic and Magnetic Properties of Cluster Ni3CoP[J].Journal of Jiangxi Normal University:Natural Science Edition,2019,(02):160-166.[doi:10.16357/j.cnki.issn1000-5862.2019.02.08]
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团簇Ni3CoP电子性质与磁性研究()
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《江西师范大学学报》（自然科学版）[ISSN:1006-6977/CN:61-1281/TN]

卷:
期数:
2019年02期
页码:
160-166
栏目:
化学与生命科学
出版日期:
2019-04-10

文章信息/Info

Title:
The Study on the Electronic and Magnetic Properties of Cluster Ni3CoP
文章编号:
1000-5862(2019)02-0160-07
作者:
李历红; 方志刚*; 赵振宁; 秦 渝
辽宁科技大学化学工程学院,辽宁 鞍山 114051
Author(s):
LI Lihong; FANG Zhigang*; ZHAO Zhenning; QIN Yu
School of Chemical Engineering,University of Science and Technology Liaoning,Anshan Liaoning 114051,China
关键词:
团簇Ni3CoP;  电子性质;  磁性;  态密度;  密度泛函理论
Keywords:
cluster Ni3CoP;  electronic properties;  magnetic properties;  density of states;  Density Functional Theory
分类号:
O 641.12
DOI:
10.16357/j.cnki.issn1000-5862.2019.02.08
文献标志码:
A
摘要:
设计团簇Ni3CoP模型对非晶态合金Ni-Co-P进行局域结构的模拟,基于密度泛函理论(DFT)并在B3LYP/Lanl2dz水平下运用Gaussian 09程序对其进行结构优化以及有关电子性质与磁性的计算,对所得到的理论数据进行分析.结果表明:团簇Ni3CoP费米能级左侧的最高峰由Ni-d、Co-d、P-p共振产生,形成了d-d-p杂化的成键轨道,并主要由Ni-d轨道贡献; 对于团簇Ni3CoP内部的电子转移,以P原子提供电子的能力最强,Co原子次之,Ni原子则整体以接受电子为主.团簇Ni3CoP 3重态下的构型具有磁性,且Ni原子磁矩对团簇总磁矩的贡献较大.分析d轨道的电子自旋态密度图,发现其对称性最不好,这说明其上的成单电子最多,是团簇磁性的主要来源.同时,研究还发现p轨道对团簇磁性的贡献同样不可忽略.
Abstract:
Cluster Ni3CoP is designed to simulate the partial structure of amorphous alloy Ni-Co-P.The cluster's structure is optimized under B3LYP/Lanl2dz level based on the Density Functional Theory and some data about its electronic and magnetic properties are obtained in the Gaussian09 program.By analyzing all these theoretical data,the results follow that the peak on the left of EF is formed by the resonance of Ni-d,Co-d,P-p,which leads to the formation of a d-d-p hybridization bonding orbital and it mainly consists of Ni-d.As for the electronic transfer inside cluster Ni3CoP,P shows the best ability to provide electrons compared with Co,but Ni tends to accept electrons.Configurations in triplet are magnetic and the total magnetic moment is mainly originated from Ni.Density of state of d orbital shows that its worst symmetry symbolizes massive unpaired electrons in it so d orbital contributes the most to cluster Ni3CoP's magnetism.Simultaneously,p orbital's contribution to the cluster's magnetism can not be overlooked either.

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备注/Memo

备注/Memo:
收稿日期:2018-11-04 基金项目:国家自然科学基金(51634004),国家级大学生创新创业训练计划(201710146000277,201810146002,201810146003)和辽宁省大学生创新创业训练计划(201810146045,201810146046,201810146047)资助项目. 通信作者:方志刚(1964-),男,辽宁鞍山人,教授,博士,博士生导师,主要从事量子化学、物理化学及表面催化研究.E-mail:lnfzg@163.com
更新日期/Last Update: 2019-04-10