Ernesto Chigo Anota

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The electrical and chemical properties of graphene (C(24)H(12)), graphane (C(24)H(24)) and graphene oxide (C(54)H(17)+O+(OH)(3)+COOH) were studied through the density functional theory (DFT) at level of Local Density Approximation (LDA) using a model C(n)H(m) like. The optimized geometry, energy gap and chemical reactivity for the proposed carbon 2D models(More)
Using first-principles total energy calculations within the density functional theory (DFT), we investigated the electronic and structural properties of graphene-like silicon sheets. Our studies were performed using the LSDA (PWC) and GGS (PBE) approaches. Two configurations were explored: one corresponding to a defect-free layer (h-Si), and the other to a(More)
Using the density functional theory (DFT) we study the structural and electronic properties of functionalized (5,5) chirality single wall beryllium oxide nanotubes (SW-BeONTs), i.e. armchair nanotubes. The nanotube surface and ends are functionalized by the hydroxyl (OH) functional group. Our calculations consider the Hamprecht-Cohen-Tozer-Handy functional(More)
The influence of vacancies and substitutional defects on the structural and electronic properties of graphene, graphene oxide, hexagonal boron nitride, and boron nitride oxide two-dimensional molecular models was studied using density functional theory (DFT) at the level of local density approximation (LDA). Bond length, dipole moment, HOMO-LUMO energy gap,(More)
We perform density functional theory studies to investigate structural and electronic properties of the (5,5) boron nitride nanotubes (BNNTs) with surfaces and ends functionalized by thiol (SH) and hydroxyl (OH) groups. The exchange-correlation energies are treated according to the functional of Hamprecht-Cohen-Tozer-Handy within the generalized gradient(More)
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