Structure, bonding and redox properties of scandium oxide clusters, a model study

被引：29

作者：

Johnson, JRT ^{[1
]}

Panas, I

机构：

[1] Gothenburg Univ, Dept Chem, S-41296 Gothenburg, Sweden

[2] Chalmers Univ Technol, Dept Inorgan Environm Chem, S-41296 Gothenburg, Sweden

来源：

CHEMICAL PHYSICS | 1999年 / 248卷 / 2-3期

关键词：

D O I：

10.1016/S0301-0104(99)00249-9

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：

A systematic survey of scandium oxide molecules and clusters was performed by means of density functional theory (DFT). Various types of scandium to oxygen bonding were characterized. Main features of the resulting menagerie of stable gas phase species are: (1) a basic Sc2O2 molecule with rhombic [GRAPHICS] structure, (2) a highly symmetric Sc2O3 molecule with [GRAPHICS] structure and D-3h symmetry, (3) an Sc2O4 dimer, which is an O=Sc-O-O-Sc=O analogue to hydrogen peroxide, and (4) the most stable cluster of Sc2O4 stoichiometry. The latter can be understood as two Sc atoms bridged by two oxygen atoms and a peroxy unit, i.e. [GRAPHICS] Bond breaking in the peroxy bridge, forming [GRAPHICS] can be used as a model for O-2 dissociation on an early transition metal oxide surface. The formation of ionic species was also investigated, and for all the oxide systems both cationic and anionic species were found to be stable. Ionization was also found to enhance the formation of cluster species. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：161 / 179

页数：19