Journal of Nanomaterials & Molecular NanotechnologyISSN: 2324-8777

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Research Article, J Nanomater Mol Nanotechnol Vol: 3 Issue: 1

From Quantum-Dot Nanorings to Polyacetylene via Small Annulenes: A Full Configuration Interaction Description Based on an Extended Hubbard'Su-Schrieffer-Heeger Model

Ioan Bâldea1,2* and Horst Köppel1
1Theoretische Chemie, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany
2National Institute for Laser, Plasma and Radiation Physics (NILPRP), Institute for Space Sciences (ISS), RO-077125 Bucharest, Romania
Corresponding author : Dr. Ioan Bâldea
Theoretische Chemie, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany
Tel: +49 6221/54 52 14
E-mail: [email protected]
Received: January 21, 2014 Accepted: February 19, 2014 Published: February 23, 2014
Citation: Bâldea I (2014) From Quantum-Dot Nanorings to Polyacetylene via Small Annulenes: A Full Configuration Interaction Description Based on an Extended Hubbard–Su-Schrieffer-Heeger Model. J Nanomater Mol Nanotechnol 3:1. doi:10.4172/2324-8777.1000140

Abstract

From Quantum-Dot Nanorings to Polyacetylene via Small Annulenes: A Full Configuration Interaction Description Based on an Extended Hubbard–Su-Schrieffer-Heeger Model

Quantum chemical approaches to molecules — like the annulenes (cyclic polyenes CNHN, where N is an integer) considered here — usually examine the impact of electron-electron interaction at frozen molecular geometries within approaches based on a single (or a few) Slater determinant(s). In the solid-state community, polyacetylene, their asymptotic limit [(CH) = limN→∞CNHN] is oftentreated as a statically dimerized chain within a single-electron picture (static Su-Schrieffer-Heeger (SSH) model). More recent studies on quantum-dot nanorings employed SSH models extended to embody quantum phonon dynamics and Hubbardtype electron-electron interaction terms, which are treated exactly within a full configuration (CI) description. In the present paper we show that this full CI extended Hubbard-SSH framework provides a unitary description of important properties both of small annulenes (cyclobutadiene, benzene, and octatetraene) and of polyacetylene based on a few N-independent model parameters. These results emphasize the importance of the full CI description; provided that a few important terms are retained, a schematic description of the interaction does not preclude a reasonable description.

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