Structure and stability of the Si4Lin (n=1-7) binary clusters

被引：17

作者：

Osorio, Edison ^{[1
]}

Villalobos, Valeria ^{[1
]}

Santos, Juan C. ^{[1
]}

Donald, Kelling J. ^{[3
]}

Merino, Gabriel ^{[2
,4
,5
,6
]}

Tiznado, William ^{[1
]}

机构：

[1] Univ Andres Bello, Dept Quim, Fac Ciencias Exactas, Santiago, Chile

[2] Univ Guanajuato, Dept Quim, Div Ciencias Nat & Exactas, Guanajuato 36050, Gto, Mexico

[3] Univ Richmond, Dept Chem, Gottwald Ctr Sci, Richmond, VA 23173 USA

[4] Univ Basque Country UPV EHU, Fac Chem, Donostia San Sebastian 20080, Euskadi, Spain

[5] Basque Fdn Sci, IKERBASQUE, Bilbao 48011, Spain

[6] Donostia Int Phys Ctr, Donostia San Sebastian 20080, Euskadi, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 522卷

基金：

美国国家科学基金会;

关键词：

SIMPLE METAL-CLUSTERS; ELECTRONIC-STRUCTURE; AB-INITIO; PSEUDOPOTENTIAL CALCULATIONS; GENETIC-ALGORITHM; X=1-4 CLUSTERS; SILICON; ENERGY; AROMATICITY; ADSORPTION;

D O I：

10.1016/j.cplett.2011.11.078

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 potential energy surfaces of the Si4Lin (n = 1-7) systems have been explored in detail and the global minimum structures were identified. The stability and growth patterns of the title clusters is rationalized in terms of the phenomenological shell model in which the tetrahedral Si4Li4 cluster is a closed shell (20 valence electron) highly stable cluster. Given that the structures reported herein are global minima on their corresponding potential energy surfaces, we propose them as good candidates for experimental detection. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：67 / 71

页数：5

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