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Browsing by UP Author "Ukpong, Aniekan M."
Now showing items 1-7 of 7
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Mapasha, Refilwe Edwin; Ukpong, Aniekan M.; Chetty, Nithaya (American Physical Society, 2012-05)We present a comparative density functional study of the adsorption of hydrogen on bilayer graphene. Six different exchange-correlation functionals are employed to explore the possible configurations of hydrogen ad- sorption ...
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Ngwenya, T. Bongani; Ukpong, Aniekan M.; Chetty, Nithaya (American Physical Society, 2011-12)First principles calculations have been performed to investigate the ground state properties of freestanding monolayer hexagonal boronitrene (h-BN). We have considered monolayers that contain native point defects and ...
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Ukpong, Aniekan M.; Chetty, Nithaya (IOP Publishing, 2012-05)The van der Waals interaction-corrected density functional theory is used in this study to investigate the formation, energetic stability, and inter-layer cohesion in bilayer hexagonal boronitrene. The effect of inter-layer ...
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Ukpong, Aniekan M.; Chetty, Nithaya (IOP Publishing, 2012-06)We present the results of first principles molecular-dynamics simulations of nitrogen vacancy complexes in monolayer hexagonal boron nitride. The threshold for local structure reconstruction is found to be sensitive to the ...
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Ukpong, Aniekan M. (Elsevier, 2015-03)This paper presents a comparative first principles study of van derWaals heterobilayers derived from the coupling of graphene to silicon carbide and hexagonal boron nitride monolayer. Using the local, semilocal, and van ...
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Ukpong, Aniekan M.; Chetty, Nithaya (American Physical Society, 2012-11)We perform first principles molecular dynamics simulations to investigate the magnetoelectronic response of substitutionally-doped boronitrene to thermal excitation. We show that the local geometry, size and edge-termination ...
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Andrew, Richard Charles; Mapasha, Refilwe Edwin; Ukpong, Aniekan M.; Chetty, Nithaya (American Physical Society, 2012-03)Please read abstract in the article.
Now showing items 1-7 of 7