Electronic and structural distortions in graphene induced by carbon vacancies and boron doping.
Dublin Core
Title
Electronic and structural distortions in graphene induced by carbon vacancies and boron doping.
Subject
TERMODINAMICA
GRAFENO
BIBLIOGRAFIA NACIONAL QUIMICA
2010
Abstract
We present an ab initiosDFT/GGAsstudy on the structural and electronic distortions of modified graphene by the creation of vacancies, the inclusion of boron atoms, and the coexistence of both, by means of total energy and band structure calculations. In the case of coexistence of boron atoms and vacancy, the modified graphene presents spin polarization only when B atoms locate far from vacancy. Thus, when a boron atom fills single and divacancies, it suppresses the spin polarization of the charge density. In particular, when B atoms fill a divacancy, a new type of rearrangement occurs, where a stable BC4 unit is formed inducing important out-of-plane distortions to graphene. All these findings suggest that new chemical modifications to graphene and new types of vacancies can be used to modify its electronic properties.
Creator
Fernández Werner, Luciana
Goyenola, Cecilia
Source
Journal of Physical Chemistry C v. 114, no. 44, 2010. -- p. 18961-18971
Publisher
American Chemical Society
Date
2010
Format
PDF
Language
Inglés
Type
Artículo
Identifier
doi: 10.1021/jp106764h
Document Item Type Metadata
Original Format
PDF
