Electron correlation in C4N+2 carbon rings:: Aromatic versus dimerized structures

被引：120

作者：

Torelli, T

Mitas, L

机构：

[1] Univ Illinois, Dept Phys, Urbana, IL 61801 USA

[2] Univ Illinois, Natl Ctr Supercomp Applicat, Urbana, IL 61801 USA

来源：

PHYSICAL REVIEW LETTERS | 2000年 / 85卷 / 08期

关键词：

D O I：

10.1103/PhysRevLett.85.1702

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The electronic structure of C4N+2 carbon rings exhibits competing many-body effects of Huckel aromaticity, second-order Jahn-Teller (SOJT), and Peierls instability at large sizes. This leads to possible ground state structures with aromatic, bond angle, or bond length alternated geometry. Highly accurate quantum Monte Carlo results indicate the existence of a crossover between C-10 and C-14 from bond angle to bond length alternation. The aromatic isomer is always a transition state. The gap opening mechanism is the SOJT effect, which coalesces with the Peierls regime as N --> infinity.

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页码：1702 / 1705

页数：4

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