On the Strong Ring Currents in B20 and Neighboring Boron Toroids

被引：54

作者：

Johansson, Mikael P. ^{[1
,2
]}

机构：

[1] Aarhus Univ, Lundbeck Fdn Ctr Theoret Chem, DK-8000 Aarhus C, Denmark

[2] Univ Helsinki, Dept Chem, Lab Instruct Swedish, FI-00014 Helsinki, Finland

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2009年 / 113卷 / 02期

关键词：

DENSITY-FUNCTIONAL THEORY; MOLECULAR MAGNETIC-PROPERTIES; INDEPENDENT CHEMICAL-SHIFTS; GAUSSIAN-BASIS SETS; SPHERICAL AROMATICITY; CONTINUOUS TRANSFORMATION; WORKSTATION COMPUTERS; RESPONSE PROPERTIES; CORRELATION-ENERGY; COUPLED-CLUSTER;

D O I：

10.1021/jp8087918

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070305 [高分子化学与物理];

摘要：

Magnetically induced ring currents in the toroidal, double ring forms of the boron clusters B-n (n = 16, 18, 20, 24) are investigated by using quantum chemical methodology. B-16, B-20, and B-24 are found to sustain high diamagnetic currents, fulfilling the magnetic criterion of aromaticity, while B-18 and B-22 appear to be strongly antiaromatic. Possible connections to the stabilities of these nanoclusters are discussed.

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页码：524 / 530

页数：7

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