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Electronic and Structural Distortions in Graphene Induced by Carbon Vacancies and Boron Doping
University Republica.
University Republica.
University Republica.
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-9464-5111
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2010 (English)In: JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, Vol. 114, no 44, 18961-18971 p.Article in journal (Refereed) Published
Abstract [en]

We present an ab initio-DFT/GGA-study 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 grapheme 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 grapheme and new types of vacancies can be used to modify its electronic properties.

Place, publisher, year, edition, pages
American Chemical Society , 2010. Vol. 114, no 44, 18961-18971 p.
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-62736DOI: 10.1021/jp106764hISI: 000283703500030OAI: oai:DiVA.org:liu-62736DiVA: diva2:374223
Note
Original Publication: Ricardo Faccio, Luciana Fernandez-Werner, Helena Pardo, Cecilia Goyenola, Oscar N Ventura and Alvaro W Mombru, Electronic and Structural Distortions in Graphene Induced by Carbon Vacancies and Boron Doping, 2010, JOURNAL OF PHYSICAL CHEMISTRY C, (114), 44, 18961-18971. http://dx.doi.org/10.1021/jp106764h Copyright: American Chemical Society http://pubs.acs.org/ Available from: 2010-12-03 Created: 2010-12-03 Last updated: 2017-05-05

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Goyenola, Cecilia

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