|Table of Contents|

Electronic Properties and Magnetic Properties of Cluster Fe4P(PDF)

《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

Issue:
2021年04期
Page:
17-24
Research Field:
·化学·
Publishing date:

Info

Title:
Electronic Properties and Magnetic Properties of Cluster Fe4P
Author(s):
Hou Qianqian; Fang Zhigang; Qin Yu; Xu You; Lü Mengna; Jing Runtian
School of Chemical Engineering,University of Science and Technology,Anshan 114501,China
Keywords:
cluster Fe4P; density functional theory; Fermi level; catalytic property; energy gap difference
PACS:
O641.12
DOI:
10.3969/j.issn.1001-4616.2021.04.003
Abstract:
To investigate the configuration of Fe4P with optimal catalytic activity,according to the density functional theory,the energy gap difference,density of states diagram,HOMO-LUMO diagram of frontier orbit of Fe4P 8 optimized configurations are analyzed at B3LYP/lanl2dz quantum level,and Kupmann’s theorem is used,the following conclusions are drawn:cluster Fe4P has a strong ability to gain and lose electrons; the catalytic ability of binary state is similar,and the catalytic activity is stronger than that of quadruple state; configuration 1(2) has the smallest gap difference,the largest electrophilic index and electron affinity energy,and the HOMO and LUMO diagrams almost symmetrical distribution shows that the reaction activity and catalytic ability of the catalyst are the strongest,followed by configuration 3(4); configuration 5(4) has the largest energy gap difference,the largest electronegativity,the smallest electrophilic index and electron affinity energy,and the smallest area of HOMO and LUMO,which means that configuration 5(4) has the worst catalytic ability. The results show that configuration 1(2) is the optimal catalytic configuration of Fe4P.

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Last Update: 2021-12-15