The structure geometry, vibrational frequencies, electronic and optical properties of a series of donor-acceptor substituted dodecadehydrotribenzo [18] annulenes ([18] DBA) were investigated using the B3LYP method at a 6-31+G (d, p) basis set. After optimization of the structures, HOMO and LUMO energies, gap energy (Eg), global hardness (η), chemical potential (μ), electrophilicity index (ω), maximum […]
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 […]
