DFT calculation on relaxation and electronic structure of sulfide minerals surfaces in presence of H2O molecule - Chen, Jian-hua; Long, Xian-hao; Zhao, Cui-hua; Kang, Duan; Guo, Jin (Journal of Central South University, 2014)
Keywords: Engineering; Metallic Materials; density-functional theory (DFT) calculation; H; sulfide minerals surfaces; O molecule; electronic properties; relaxation