First Principle Investigation of (Bi2O3)n Clusters With n=6-9

被引：4

作者：

Geudtner, Gerald ^{[1
]}

Calaminici, Patrizia ^{[1
]}

Koster, Andreas M. ^{[1
]}

机构：

[1] CINVESTAV, Dept Quim, Ave Inst Politecn Nacl 2508,AP 14-740, Mexico City 07000, DF, Mexico

来源：

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS | 2016年 / 230卷 / 5-7期

关键词：

Bi2O3; Cluster; Nano Particles; Growing Pattern; BASIS-SETS; BISMUTH; OPTIMIZATION; PSEUDOPOTENTIALS; GROWTH; BORON; NEON;

D O I：

10.1515/zpch-2015-0707

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：

Ground state and low lying isomer structures of (Bi2O3)(n) clusters with n = 6 - 9 were determined by first-principle calculations. These calculations were performed with the LCGTO-ADPT method as implemented in the deMon2k program. Initial structures from Born-Oppenheimer molecular dynamics trajectories were selected as starting points for local geometry optimizations. The optimized structures where identified as minimum structures by frequency analysis. Furthermore, the structural relation between the clusters is presented. This work shows for the (Bi2O3)(8) cluster a higher stability then for the other clusters.

引用

页码：991 / 1003

页数：13

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