In the present work, adsorption of mercaptopurine (MP) drug on T4,4,4-graphyne sheet is examined by using density functional theory to explore the feasibility of T4,4,4-graphyne based sensor. The most stable configuration, charge transfer, adsorption energy, electronic band structures, and density of states are determined. It is found that weak physical adsorption with small charge transfer […]
AbstractThe effect of BN nanodots with hexagonal shape on the electronic properties of α- and β-graphyne sheets is investigated. The structural and electronic properties of α- and β-graphyne sheets doped with BN nanodots are studied by using density functional theory. The cohesive energies of the systems indicate all considered structures are thermally stable. It is […]
