Structures of small YnAlm clusters (n plus m ≤ 6): A DFT study

被引：14

作者：

Venkataramanan, Natarajan Sathiyamoorthy ^{[1
]}

Suvitha, Ambigapathy ^{[2
]}

Note, Ryunosuke ^{[2
]}

Kawazoe, Yoshiyuki ^{[2
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, Res Ctr Compact Chem Proc, Sendai, Miyagi 9838551, Japan

[2] Tohoku Univ, Inst Mat Res, Aoba Ku, Sendai, Miyagi 9808577, Japan

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2009年 / 902卷 / 1-3期

关键词：

Bimetallic clusters; DFT methods; Electronic properties; Aluminum clusters; Structure and stability; ELECTRONIC-STRUCTURE; ALUMINUM CLUSTERS; GROUND-STATE; SPECTROSCOPY; CATALYSTS;

D O I：

10.1016/j.theochem.2009.02.017

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：

We conducted DFT studies on the YnAlm binary clusters of size n + m <= 6, to study electronic property variation, using the PBE1PBE method and Lanl2DZ as basis set. The ground-state geometries of yttrium (n >= 4) prefer 3D geometry and Al (m <= 5) desires planar geometry. Yttrium clusters were stabilized by the addition of one or two aluminum atoms. The shape and geometry of the clusters has a profound influence on their band gap and stability. With an increase in the Al composition, segregation was found to occur in the bimetallic systems with the geometry and shape depending on the aluminum composition. The bimetallic clusters have higher electron affinity and stability. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：72 / 78

页数：7

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