Abstract: Molybdenum-based materials are good catalysts. The structural properties of a chemically modified MoSI nanowire were investigated by density functional theory calculations. The structural simulation showed that MoSI nanowires have good flexibility and showed hysteresis in its structural evolution. The formation energy, projected density of states, and charge density showed that the chemical modification of MoSI nanowires is possible without losing useful structural and electronic properties useful for applications in catalysis. We suggest potential applications for MoSI nanowire materials in nanoelectronics, nanoelectromechanical, catalysis, and nano-confinement investigations.

Key words: MoSI nanowire, density functional theory, structural property, chemical modification, projected density of state, charge density