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Influence of Size Effect on the Electronic and Elastic Properties of Graphane Nanoflakes: Quantum Chemical and Empirical Investigations
Advances in Condensed Matter Physics ( IF 1.5 ) Pub Date : 2015-01-01 , DOI: 10.1155/2015/735192
A. S. Kolesnikova, M. M. Slepchenkov, M. F. Lin, O. E. Glukhova

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.

中文翻译:

尺寸效应对石墨烷纳米薄片的电子和弹性特性的影响:量子化学和实证研究

通过经验方法的应用,发现被氢饱和的石墨烯纳米薄片(graphane)不是弹性材料。在这种情况下,石墨烷的弹性压缩模量取决于其尺寸,这使我们能够确定具有最大杨氏模量的石墨烷的线性参数。石墨烷纳米薄片的电子结构是通过半经验紧束缚法计算的。发现石墨烷纳米薄片可以表征为电介质。这些粒子的能隙随着长度的增加而减小,并趋于某个值。同时,石墨烷的电离电位也降低。对具有相同参数的单壁纳米管的计算值进行比较分析。
更新日期:2015-01-01
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