The influence of twist angle on the electronic and phononic band of 2D twisted bilayer SiC.

Silicon carbide has a planar two-dimensional structure; therefore it is a potential material for constructing twisted bilayer systems for applications. In this study, DFT calculations were performed on four models with different twist angles. We chose angles of 21.

Ab Initio Investigation of the Hydrogen Interaction on Two Dimensional Silicon Carbide.

A series of density functional theory calculations were performed to understand the bonding and interaction of hydrogen adsorption on two-dimensional silicon carbide obtained from molecular dynamics simulation. The converged energy results pointed out that the H atom can sufficiently bond to 2D SiC at the top sites (atop Si and C), of which the most stable adsorption site is T. The vibrational properties along with the zero-point energy were incorporated into the energy calculations to further understand the phonon effect of the adsorbed H.

In silico study of Bombyx mori fibroin enhancement by graphene in acidic environment.

Bombyx mori fibroin has been widely used since a long time ago and has become a popular material. Here, we carry out a molecular dynamics simulation-based docking simulation of a small fragment of graphene in order to seek the best binding position on the N-termini domain of Bombyx mori fibroin. We report the best binding position, of which binding free energy falls at -54.