Tetra- and hexaatomic cyclic clusters of main-group elements (XY)2 and (XY)3: an ab initio and density functional study期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Tetra- and hexaatomic cyclic clusters of main-group elements (XY)2 and (XY)3: an ab initio and density functional study

Authors:	Minkin V. I. Gribanova T. N. Starikov A. G. Minyaev R. M.

Affiliation:	(1) Institute of Physical and Organic Chemistry, Rostov State University, 194/2 ul. Stachki, 344090 Rostov on Don, Russian Federation

Abstract:	The electronic and molecular structure of planar (cyclic and linear) tetra- and hexaatomic clusters (XY)_n (XY = CC, BN, BeO, LiF; n = 2, 3) was studied using the ab initio CCD(full)/6-311+G method and density functional approach (B3LYP/6-311+G). The stability of cyclic clusters C₆, B₃N₃, and Be₃O₃ with D_3h symmetry is mainly determined by the aromaticity of their -electron systems.

Keywords:	ab initio quantum-chemical calculations density functional theory atomic clusters linear and cyclic clusters main-group elements aromaticity
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