MD trajectories of semiconductor-water interfaces and relaxed atomic structures of semiconductor surfaces

Zhendong Guo, Francesco Ambrosio, Wei Chen, Patrick Gono & Alfredo Pasquarello
This entry includes the MD trajectories of several semiconductor-water interfaces generated with ab initio molecular dynamics using the rVV10 density functional at the temperature of 350 K. Eight semiconductor surfaces are considered, namely GaAs(110), GaP(110), GaN(10-10), CdS(10-10), ZnO(10-10), SnO2(110), rutile TiO2(110) and anatase TiO2(101). For GaAs, GaP and anatase TiO2, the trajectories for the interfaces with both the molecular and the dissociative adsorption mode of water are provided. In addition, the relaxed atomic structures of...
This data repository is not currently reporting usage information. For information on how your repository can submit usage information, please see our documentation.