- 作者: 李俊籛
- 作者服務機構: Department of Chemistry, Fuzhou University, Fuzhou, Fujian, 350002, P. R. China State Key Laboratory of Structural Chemistry, Fuzhou, Fujian, 350002, P. R. China
- 中文摘要: The geometric and electronic structures of clean TiC(001) surface were investigated using first principles calculations based on generalized gradient approximation density functional theory. The structural optimization of the surface shows that the C and Ti atoms on the top layer move outward and inward, respectively. The results of the band structure calculation indicate that the “active” surface states of TiC(001) surface located around 2.3 eV below Fermi level are originated from 2pz orbital of surface C atoms. Furthermore, the influence of the surface relaxation on the electronic structures, including the charge densities, work functions and surface core level shifts are also discussed in the paper.
- 英文摘要: --
- 中文關鍵字: Transition metal carbides; Band structure; Density functional calculation; Relaxation; Surface state.
- 英文關鍵字: --