9-13 July 2012
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=11&confId=14"><font color=#ff0000>SAIP2012 PROCEEDINGS AVAILABLE</font></a>

Van der Waals density functional studies of hydrogen adatoms on bilayer graphene

10 Jul 2012, 11:00
Oral Presentation Track A - Division for Condensed Matter Physics and Materials DCMPM2


Mr Edwin Mapasha (University of Pretoria)

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Abstract content <br> &nbsp; (Max 300 words)

We present a comparative density functional study of the adsorption of hydrogen atoms on bilayer graphene.
Two different exchange-correlation functionals are employed to explore the possible configurations of
hydrogen adsorption at 50% coverage. Using the non-local van der Waals density functional, we identify three distinct competing configurations that retain the coupled bilayer structure at 0 K. One of the configurations undergoes a spontaneous transformation from hexagonal to tetrahedral structure, under hydrogenation, with the energy of formation of -0.06 eV (GGA) and -0.37 eV (vdW-DFC09x).This configuration has a finite band gap of around 3 eV, whereas all other competing configurations are semi-metallic.

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Main supervisor (name and email)<br>and his / her institution

Prof Nithaya Chetty
University of pretoria

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Primary author

Mr Edwin Mapasha (University of Pretoria)


Prof. Chetty Nithaya (University of Pretoria)

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