In order to calculate the anharmonic effects fist it is necessary to define the unit cell in a VASP POSCAR type file. The O–C–C bond angles and C–O and C–C bond lengths of the equilateral triangle structure are estimated to be 60.3°, 1.50 Å, and 1.48 Å, respectively. O/graphene, E graphene, and E O 2 represent the total ener-gies of graphene with an epoxide group, graphene, and gas-phase O 2 in the triplet state, respectively.Discrete particle-swarm optimization First we explore the optimal geometry of 50% N-doped graphene by searching the globally minimum total energy configuration and then examining its dynamical stability. The results are consistent with those obtained using the QUANTUM ESPRESSO code. (VASP) with projector augmented wave method.
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