Magnetic, bonding and structural behavior of Ru12 and Ru13 clusters: Is Ru12 magic?

被引：14

作者：

Shetty, S. ^{[1
]}

Jansen, A. P. J. ^{[1
]}

van Santen, R. A. ^{[1
]}

机构：

[1] Eindhoven Univ Technol, Schuit Inst Catalysis, NL-5600 MB Eindhoven, Netherlands

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2010年 / 954卷 / 1-3期

关键词：

DFT; Metal cluster; Bonding; Magic cluster; Magnetism; TRANSITION-METAL; ELECTRON LOCALIZATION; ATOMS; SPIN; ELF;

D O I：

10.1016/j.theochem.2010.03.007

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：

In the present theoretical study we investigate the structural, magnetic and bonding properties of Ru-12 and Ru-13 clusters. Our results show that the Ru-12 cluster is non-magnetic and is more stable than the Ru-13 cluster. The bonding analysis reveals that the stability of Ru-12 can be attributed to the multiple covalent bonds formed from the d and s-d hybrid orbitals of Ru atoms resulting in three Ru-4 squares stacked one above the other forming a cuboid. This stacking is stabilized by the it bonds due to the side overlap of d orbitals. The non-magnetic behavior of Ru-12 is related to the pairing of electrons due to the strong covalent bonding. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：109 / 114

页数：6

共 37 条

[1] Comparative ab initio study of the structural, electronic, and magnetic trends of isoelectronic late 3d and 4d transition metal clusters [J].

Aguilera-Granja, F. ;

Garcia-Fuente, A. ;

Vega, A. .

PHYSICAL REVIEW B, 2008, 78 (13)

[2] Nitric oxide decomposition on small rhodium clusters, Rhn+/- [J].

Anderson, Marie L. ;

Ford, Mark S. ;

Derrick, Peter J. ;

Drewello, Thomas ;

Woodruff, D. Phil ;

Mackenzie, Stuart R. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (38) :10992-11000

[3]

[Anonymous], 1994, CLUSTERS ATOMS MOL T

[4] Atomic structures and magnetic behavior of small ruthenium clusters [J].

Bae, YC ;

Osanai, H ;

Kumar, V ;

Kawazoe, Y .

MATERIALS TRANSACTIONS, 2005, 46 (02) :159-162

[5] A SIMPLE MEASURE OF ELECTRON LOCALIZATION IN ATOMIC AND MOLECULAR-SYSTEMS [J].

BECKE, AD ;

EDGECOMBE, KE .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (09) :5397-5403

[6] Toward understanding the electron density distribution in magnetic clusters:: Insight from the ELF and AIM analyses of ground-state Fe4 [J].

Berski, S ;

Gutsev, GL ;

Mochena, MD ;

Andrés, J .

JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (28) :6025-6031

[7] QUANTUM-CHEMISTRY OF SMALL CLUSTERS OF ELEMENTS OF GROUP-IA, GROUP-IB, AND GROUP-IIA - FUNDAMENTAL-CONCEPTS, PREDICTIONS, AND INTERPRETATION OF EXPERIMENTS [J].

BONACICKOUTECKY, V ;

FANTUCCI, P ;

KOUTECKY, J .

CHEMICAL REVIEWS, 1991, 91 (05) :1035-1108

[8]

Braunstein P., 1999, Metal Clusters in Chemistry, V2

[9]

Braunstein P., 1999, Metal Clusters in Chemistry, V3

[10] Alternative low-symmetry structure for 13-atom metal clusters [J].

Chang, CM ;

Chou, MY .

PHYSICAL REVIEW LETTERS, 2004, 93 (13) :133401-1

← 1 2 3 4 →