Nonorthogonal tight-binding model for hydrocarbons

2009/03/15 by Mikhail M. Maslov, M. M. Maslov, A. I. Podlivaev +3 · 2 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Boron and Carbon Nanomaterials Research #Fullerene Chemistry and Applications #cond-mat.mes-hall #cond-mat.other

paper · pdf · doi:10.1016/j.physleta.2009.03.010

published as Phys. Lett. A 373 (2009) 1653 · No figures, 1 table

openalex publication_date 2009/03/15 · arxiv created 2009/04/01 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Parameters of the nonorthogonal tight-binding model for hydrocarbons are derived based on a criterion of the best agreement between the calculated and experimental values of bond lengths and binding energies for different molecules CnHm. The results obtained can be used, e. g., to study the kinetics of hydrogen absorption by carbon nanostructures, to simulate the dynamics of hydrocarbon clusters like cubane C8H8, etc.

Citations

• Self-Consistent Equations Including Exchange and Correlation Effects
• The Cubane System

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• Spontaneous regeneration of an atomically sharp graphene/graphane interface under thermal disordering

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