dorsal/arxiv
View SchemaElectron correlation in C_(4N+2) carbon rings: aromatic vs. dimerized structures
| Authors | Tommaso Torelli, Lubos Mitas |
|---|---|
| Categories | |
| ArXiv ID | physics/0003042 |
| URL | https://arxiv.org/abs/physics/0003042 |
| DOI | 10.1103/PhysRevLett.85.1702 |
| Journal | Phys. Rev. Lett. v.85, p. 1702 (2000) |
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.
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"abstract": "The electronic structure of C_(4N+2) carbon rings exhibits competing\nmany-body effects of Huckel aromaticity, second-order Jahn-Teller and Peierls\ninstability at large sizes. This leads to possible ground state structures with\naromatic, bond angle or bond length alternated geometry. Highly accurate\nquantum Monte Carlo results indicate the existence of a crossover between C_10\nand C_14 from bond angle to bond length alternation. The aromatic isomer is\nalways a transition state. The driving mechanism is the second-order\nJahn-Teller effect which keeps the gap open at all sizes.",
"arxiv_id": "physics/0003042",
"authors": [
"Tommaso Torelli",
"Lubos Mitas"
],
"categories": [
"physics.atm-clus",
"physics.comp-ph"
],
"doi": "10.1103/PhysRevLett.85.1702",
"journal_ref": "Phys. Rev. Lett. v.85, p. 1702 (2000)",
"title": "Electron correlation in C_(4N+2) carbon rings: aromatic vs. dimerized structures",
"url": "https://arxiv.org/abs/physics/0003042"
},
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