Correlation effects on aromaticity of Be32- cluster: A quantum Monte Carlo study

被引：16
|
作者：
Brito, B. G. A. [1 ]
Hai, G. -Q. [1 ]
Candido, Ladir [2 ]
机构：
[1] Univ Sao Paulo, Inst Fis Sao Carlos, BR-13560970 Sao Carlos, SP, Brazil
[2] Univ Fed Goias, Inst Fis, BR-74001970 Goiania, Go, Brazil
来源：
CHEMICAL PHYSICS LETTERS | 2013年 / 586卷
基金：
巴西圣保罗研究基金会;
关键词：
BERYLLIUM CLUSTERS; ELECTRONIC-PROPERTIES; MAXIMUM HARDNESS; METAL; MOLECULES; SYSTEMS; ANTIAROMATICITY; PRINCIPLES; REACTIVITY; PHYSICS;
D O I：
10.1016/j.cplett.2013.09.021
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：
Using diffusion Monte Carlo (DMC) simulation we investigate the electron correlation effects on stability and aromaticity of anionic beryllium Be-3(2-) cluster. The cyclic isomer is energetically more stable than its open linear counterpart by about 0.9, 0.7, and 0.2 eV for Be-3(m-) with m = 1, 2, and 3, respectively. However, electron correlation has larger impact on linear isomers. Based on principles of minimum energy and electrophilicity, and maximum hardness, DMC indicates that Be-3(2) cluster is aromatic. (C) 2013 Elsevier B.V. All rights reserved.
引用
收藏
页码：108 / 110
页数：3
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