A systematic study of the surface structures and energetics of CHNO surfaces by first-principles calculations.

Density functional theory (DFT) has been employed within the generalized gradient approximation and Perdew-Burke-Ernzerhof functional (GGA-PBE) to study the structural and electronic properties of nitromethane (NM) surface models. Different surfaces, including (100), (001), (101), (110), and (111), are considered in this work. The corresponding properties of bulk crystal for NM were also calculated to form a contrast to the slab models. Results with anisotropic characteristics of different surfaces have been observed in this study. There was an obviously great anisotropy in electronic parameters, especially the band gaps of different surfaces, indicating the anisotropic impact sensitivity along different directions of NM. The band gap value for (111) surface, 2.687 eV, was smaller than that of other surfaces, showing a higher impact sensitivity for NM. The estimated anisotropy has been revealed in surface energies for different surfaces. Graphical Abstract The valence band minimum (VBM) and conduction band maximum (CBM) of the nitromethane (100), (001), (101), (110) and (111) surface models.