Influence of Size Effect on the Electronic and Elastic Properties of Graphane Nanoflakes: Quantum Chemical and Empirical Investigations

A. S. Kolesnikova, M. M. Slepchenkov, M. F. Lin, O. E. Glukhova

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1 Citation (Scopus)

Abstract

By application of empirical method it is found that graphene nanoflake (graphane) saturated by hydrogen is not elastic material. In this case, the modulus of the elastic compression of graphane depends on its size, allowing us to identify the linear parameters of graphane with maximum Young's modulus for this material. The electronic structure of graphane nanoflakes was calculated by means of the semiempirical tight-binding method. It is found that graphane nanoflakes can be characterized as dielectric. The energy gap of these particles decreases with increasing of the length tending to a certain value. At the same time, the ionization potential of graphane also decreases. A comparative analysis of the calculated values with the same parameters of single-walled nanotubes is performed.

Original languageEnglish
Article number735192
JournalAdvances in Condensed Matter Physics
Volume2015
DOIs
Publication statusPublished - 2015

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics

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