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Full-Text Articles in Physics
Ab Initio Atomistic Thermodynamics Modeling Of Adsorption Of Oxygen On Goldand Gold-Silver Surfaces, Mehmet Gökhan Şensoy
Ab Initio Atomistic Thermodynamics Modeling Of Adsorption Of Oxygen On Goldand Gold-Silver Surfaces, Mehmet Gökhan Şensoy
Turkish Journal of Physics
A theoretical study of oxygen adsorption on gold and gold-silver surfaces by means of density functional theory (DFT) calculations with an atomistic thermodynamic model is performed. The (111) and (211) facets of gold and gold-silver alloy surfaces are considered, and their stabilization is discussed upon adsorption of oxygen depending on O and Ag coverage. The details of how the DFT-based atomistic thermodynamic model can apply to the transition metal surface are also presented in this work.
Two-Dimensional Ti2c Monolayer (Mxene): Surface Functionalization, Inducedmetal, Semiconductor Transition, Berna Akgenc
Two-Dimensional Ti2c Monolayer (Mxene): Surface Functionalization, Inducedmetal, Semiconductor Transition, Berna Akgenc
Turkish Journal of Physics
Recently, two-dimensional (2D) transition metal carbides and nitrides known as MXenes, have gained a lot of attention because of their tunable electronic and magnetic properties depending on surface functionalization. In the present work, the structural, electronic, and magnetic properties of both T and H phases of bare Ti2C and fully surface terminated Ti2 CT2 (T = -F, = O, -OH) are calculated using a set of first principles calculations. The ground state structures of Ti2 CT2 are computed in two and four different configurations for both H and T phases, respectively. We demonstrate that while H phase of Ti2C exhibits …