Electron correlation in C_(4N+2) carbon rings: aromatic vs. dimerized structures

Abstract

The electronic structure of C_(4N+2) carbon rings exhibits competing many-body effects of Huckel aromaticity, second-order Jahn-Teller 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 driving mechanism is the second-order Jahn-Teller effect which keeps the gap open at all sizes.

Submitted for publication: 4 pages, 3 figures. Corrected figure 3

Cited by in corpus (14)

• An sp-hybridized molecular carbon allotrope, cyclo[18]carbon
• Carbyne from first principles: Chain of C atoms, a nanorod or a nanorope?
• Ab-initio electron transport calculations of carbon based string structures
• Zero-Variance Zero-Bias Principle for Observables in quantum Monte Carlo: Application to Forces
• Graphene nanoflakes - structural and electronic properties
• Correlation versus mean-field contributions to excitons, multi-excitons, and charging energies in semiconductor quantum dots
• Modelling charge self-trapping in wide-gap dielectrics: Localization problem in local density functionals
• Carbon clusters near the crossover to fullerene stability
• Ab initio many-body calculations on infinite carbon and boron-nitrogen chains
• Potential molecular semiconductor devices: cyclo-Cn (n = 10 and 14) with higher stabilities and aromaticities than acknowledged cyclo-C18
• Non-equilibrium Steady State Conductivity in Cyclo[18]carbon and Its Boron Nitride Analogue
• Quantum interference in coherent molecular conductance
• Formation of C${}_{18}$H and C${}_{18}$H${}_2$ molecules by low energy irradiation with atomic and molecular hydrogen
• 3D ordered composites of nanopolyacetylene: Mechanism of self-organization and properties