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Journal of Chemistry - Volume 2017 2017, Article ID 8491264, 7 pages -

Research Article

Department of Chemistry, School of Science, Beijing Technology and Business University, Beijing 100048, China

Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China

Correspondence should be addressed to Shimou Chen

Received 14 December 2016; Accepted 4 January 2017; Published 29 January 2017

Academic Editor: Gang Feng

Copyright © 2017 Lili Liu and Shimou Chen. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The geometries and electronic properties of divacancies with two kinds of structures were investigated by the first-principles U B3LYP-STO-3G and self-consistent-charge density-functional tight-binding SCC-DFTB method. Different from the reported understanding of these properties of divacancy in graphene and carbon nanotubes, it was found that the ground state of the divacancy with 585 configurations is closed shell singlet state and much more stable than the 555777 configurations in the smaller graphene flakes, which is preferred to triplet state. But when the sizes of the graphene become larger, the 555777 defects will be more stable. In addition, the spin density properties of the both configurations are studied in this paper.

Autor: Lili Liu and Shimou Chen



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