NO adsorption studies on silicene nanosheet: DFT investigation

The electronic properties, structural stability and nitric oxide (NO) adsorption characteristics on pristine, Al and P substituted silicene nanosheet are studied using density functional theory with B3LYP/LanL2DZ basis set. The structural stability of silicene nanostructure is discussed in terms of formation energy. The formation energy, dipole moment, point symmetry, ionization potential and electron affinity of silicene nanosheet are reported. The adsorption characteristics of NO on silicene nanosheet are explored in terms of adsorption energy, energy gap and Mulliken charge transfer. The favorable adsorption site of NO on silicene nanosheet is identified and reported. From the observations, it is inferred that the adsorption characteristics of NO are prominent on pristine and P substituted silicene nanosheet. (C) 2015 Elsevier B.V. All rights reserved.