Abhishek K. Singh, Evgeni S. Penev and Boris I. Yakobson*
Department of Mechanical Engineering and Materials Science and Department of Chemistry, Rice University, Houston, Texas 77005
ACS Nano, Article ASAP
DOI: 10.1021/nn1006072
Publication Date (Web): May 13, 2010
Copyright © 2010 American Chemical Society
* Address correspondence to biy@rice.edu.
Abstract
Complementary electronic properties and a tendency to form sharp graphene−graphane interfaces open tantalizing possibilities for two-dimensional nanoelectronics. First-principles density functional and tight-binding calculations show that graphane can serve as natural host for graphene quantum dots, clusters of vacancies in the hydrogen sublattice. Their size n, shape, and stability are governed by the aromaticity and interfaces, resulting in formation energies 1/√n eV/atom and preference to hexagonal clusters congruent with lattice hexagons (i.e., with armchair edge). Clusters exhibit large gaps 15/√n eV with size dependence typical for confined Dirac fermions.
No comments:
Post a Comment