Rh_nCr(n=1～7)团簇结构和电子性质的密度泛函理论研究

董超; 段海明

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Rh_nCr(n=1～7)团簇结构和电子性质的密度泛函理论研究

更新时间：2026-01-21

- Rh_nCr(n=1～7)团簇结构和电子性质的密度泛函理论研究
- Journal of Xinjiang University (Natural Science Edition in Chinese and English) Vol. 28, Issue 1, Pages: 65-70(2011)
- 作者机构：
  
  新疆大学物理科学与技术学院
- 作者简介：
- 基金信息：
- DOI：
  CLC： O641.1
- Published：2011
- 稿件说明：
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[1]董超,段海明.Rh_nCr(n=1～7)团簇结构和电子性质的密度泛函理论研究[J].新疆大学学报(自然科学版),2011,28(01):65-70.

董超, 段海明. Rh_nCr(n=1～7)团簇结构和电子性质的密度泛函理论研究[J]. Journal of Xinjiang University (Natural Science Edition in Chinese and English), 2011, 28(1): 65-70.
[1]董超,段海明.Rh_nCr(n=1～7)团簇结构和电子性质的密度泛函理论研究[J].新疆大学学报(自然科学版),2011,28(01):65-70. DOI：

董超, 段海明. Rh_nCr(n=1～7)团簇结构和电子性质的密度泛函理论研究[J]. Journal of Xinjiang University (Natural Science Edition in Chinese and English), 2011, 28(1): 65-70. DOI：

摘要

采用基于广义梯度近似的密度泛函理论研究了铬掺杂铑团簇RhnCr(n=1～7)的几何结构、稳定性及电子结构.结果表明:Rh3Cr具有较高的稳定性

可视为幻数结构团簇;给定尺寸时所研究RhnCr混合团簇表现出明显的磁性结构依赖关系;相较纯Rhn+1

RhnCr在n=3、5、6时团簇磁矩增大;多数情况下

相对于纯Rh团簇

Cr掺杂增强了团簇反应活性.

Abstract

Geometries

stabilities and electronic properties of RhnCr(n=1～7) clusters have been studied using density-functional theory.Our results show that Rh3Cr can be considered as a magic-number cluster.Strong dependence of cluster magnetism on structural isomers is found for all these RhnCr clusters.The magnetic moments of RhnCr are enhanced for n = 3

5 and 6 as comparing that of pure Rhn+1 clusters.In most cases

doping of Cr in Rhn increases the chemical activity.

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references

王广厚.团簇物理学[M].上海:上海科学技术出版社,2003.

Wang L L,Johnson D D.Density functional study of structural trends of late-transition-metal 13-atom clusters[J].PhysRev B,2007,75:235405.

Reddy B V,Khanna S N,Dunlap B I.Giant magnetic moments in 4d clusters[J].Phys Rev Lett,1993,70:3323-3326.

Liu F,Khanna S N,Jena P.Magnetism in small vanadium clusters[J].Phys Rev B,1991,43:8179-8182.

吕瑾,许小红,武海顺.3d系列(TM)4团簇的结构和磁性[J].物理学报,2004,53:1050-1055.

任风竹,王渊旭,田付阳,等.密度泛函理论研究ZrnCo(n=1～13)团簇的结构和磁性[J].物理学报,2008,57:2165-2173.

肖绪洋,程正富,石东平.Y12(TM)(TM=Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn)团簇的电子结构与磁性研究[J].原子与分子物理学报,2008,25:933-939.

Cox A J,Louderback J G,Bloomfield L A.Experiment obervation of magnetism in rhodium clusters[J].Phys Rev Lett,1993,71:923-926.

Cox A J,Louderback J G,Aspeal S E,et al.Magnetism in 4d-transition metal clusters[J].Phys Rev B,1994,49:12295-12298.

Stepanyuk V S,Hergert W,Rennert P,et al.Unusual effect of interatomic interactions on magnetism:Rh adatoms on theAg(001)surface[J].Phys Rev B,1998,57:14020-14023.

Yang J L,Toigo F,Wang K L,et al.Anomalous symmetry dependence of Rh13 magnetism[J].Phys Rev B,1994,50:7173-7176.

Sondon T,Guevara J.Magnetic properties of Ni-Rh clusters:Behavior in the Ni-rich region[J].Physica B,2004,354:303-306.

Sondon T,Guevara J.Electronic and magnetic properties of bimetallic ComRhn clusters[J].J Magn Magn Mater,2004,272-274:e1247-e1248.

Sondon T,Guevara J,Saul A.Study of the structure,segregation,and magnetic properties of Ni-Rh clusters[J].Phys RevB,2007,75:104426.

Denler S,Morilo J,Pastor G M.Calculation of magnetic and structural properties of small Co-Rh clusters[J].Surf Sci,2003,532-535:334-340.

Mainardi D S,Balbuena P B.Hydrogen and Oxygen adsorption on Rhn(n=1～6)clusters[J].J Phys Chem A,2003,107:10370-10380.

Gingerich K A,Cocke D L.Thermodynamic confirmation for the high stability of gaseous TiRh as predicted by theBrewer-Engel metallic theory and the dissociation energy of diatomic rhodium[J].J Chem Soc Chem Comm,1972,1:536.

Wang H,Haouari H,Craig R,et al.Spectroscopy of Mass-selected Rhodium Dimers in Argon Matrices[J].J Chem Phys,1997,106:2101-2104.

Chien C H,Blaisten-Barojas E,Pederson M R.Magnetic and electronic properties of rhodium clusters[J].Phys Rev A,1998,58:2196-2202.

Nayak S K,Weber S E,Jena P,et al.Relationship betwwen magnetism,topology,and reactivity of Rh clustes[J].PhysRev B,1997,56:8849-8854.

Reddy B V,Nayak S K,Khanna S N,et al.Electronic structure and magnetism of Rhn(n=2～13)clusters[J].Phys RevB,1999,59:5214-5222.

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