Molecular dynamics simulation of melting of silicene

Abstract

We report the melting temperature of free-standing silicene by carrying out molecular dynamics (MD) simulation experiments using optimized Stillinger-Weber (SW) potential by Zhang et al. [11]. The melting scenario of a free-standing silicene is well captured visually in our MD simulations. The data are systematically analyzed using a few qualitatively different indicators, including caloric curve, radial distribution function and a numerical indicator known as global similarity index. The optimized SW potential consistently yields a melting temperature of 1500 K for the simulated free-standing, infinite silicene.

Density functional theory and ab‐initio molecular dynamics calculations on the opto‐electronic, spintronic, and energies of pure and TiO x doped monatomic γ‐graphyne

“…The variation in the PCF of γ‐graphyne and TiO x cluster doped γ‐graphynes clearly indicates a qualitative alteration in the geometrical modification of the γ‐graphyne, which should be produced after TiO x cluster incorporation in its lattice. These results are consistent with earlier studies of MD calculations on various 2D materials 66,84,94,95 …”

“…These results are consistent with earlier studies of MD calculations on various 2D materials. 66,84,94,95 4 | CONCLUSION This work focuses on DFT investigations of structural, opto-electronic, spintronic and MD of pure and TiO x (ie, TiO, TiO 2 , and TiO 3 ) cluster doped γ-graphynes. Foreign clusters, that is, TiO 1(2) clusters act like n-type dopants since these clusters lend charge to γ-graphyne; whereas TiO 3 dopant behaves like p-type impurity as it gains charge.…”