STRUCTURES, ELECTRONIC AND MAGNETIC PROPERTIES OF THE TM(ISQ)2 CLUSTERS

被引：3

作者：

Zhao, Zhen ^{[1
]}

Li, Zhi ^{[2
]}

机构：

[1] Anshan Normal Univ, Sch Chem & Life Sci, Anshan 114007, Peoples R China

[2] Univ Sci & Technol Liaoning, Sch Mat & Met, Anshan 114051, Peoples R China

来源：

SURFACE REVIEW AND LETTERS | 2023年 / 30卷 / 09期

基金：

美国国家科学基金会;

关键词：

Metal-organic frameworks; density functional theory; electronic properties; magnetic properties; OXYGEN REDUCTION REACTION; NI-3(HITP)(2); NI;

D O I：

10.1142/S0218625X23500658

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structures, electronic and magnetic properties of the TM(isq)(2) (isq=o-diiminobenzosemiquinonate) clusters have been investigated by using the PBE functional. The lengths of TM-N bonds of the TM(isq)(2) clusters are as follows: 3d<5d<4d. According to the binding energies per atom of the TM(isq)(2) clusters, the 5d TM(isq)(2) clusters are more structurally stable than the corresponding 3d TM(isq)(2) and 4d TM(isq)(2) clusters except for the Lu(isq)(2) and Hg(isq)(2) clusters. According to the HOMO-LUMO gaps of the TM(isq)(2) clusters, the 5d TM(isq)(2) clusters are more kinetically stable than corresponding 3d TM(isq)(2) and 4d TM(isq)(2) clusters except for the Lu(isq)(2) and W(isq)(2) clusters. As for the TM(isq)(2) clusters, the TM atoms lose a small amount of electrons within the scope of 0.375|e|& SIM;1.755|e|. Maximum Mulliken spin densities (3.228|e|,0.963|e|,2.560|e| and 2.266|e|) of TM atoms of the TM(isq)(2) clusters occur at Cr, Co, Mo and W.

引用

页数：6

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