H2O Reaction Over Defective Graphene Quantum Dot Doping with B3 - N3 and H6: A Comparative DFT Study

In recent times, graphene [1,2] has drawn a course of attention from researchers andexperimentalists due to its potential applications in nanoscience, condensed matter physics andspintronic data storage devices. Due to its unique electrical, electronical, mechanical and otheroutstanding properties [3,4] Defects are often the first concern in the real application of monolayermaterials. Vacancy defects, which are readily induced by laser irradiation and electron beam, arealmost inevitable in the fabrication and processing of monolayers, and sometimes, small defectsare introduced purposively for specific applications [5] the interaction and properties of H2Omolecule on defective graphene sheet were investigated by means of first-principles based ondensity functional theory. We systematically analysed the optimal geometry, charge transfer,charge density difference and HOMO-LUMO, NBO analysis with H2O molecule behaviours ondefective graphene sheets. It is found that there is small interaction between single H2Omolecules with defective graphenes. (C84H24B3), (C90H30), (C84H24N3).

کلیدواژه ها:

defective graphene ، density functional ، HOMO-LUMO ، Graphene Quantum Dot