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A Detailed Theoretical Study of TiC(001) Relaxed Surface
Author(s) -
Zhang Y. F.,
Li J. Q.
Publication year - 2003
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200300076
Subject(s) - chemistry , surface (topology) , density functional theory , electronic structure , relaxation (psychology) , fermi level , core (optical fiber) , electronic band structure , work (physics) , charge (physics) , charge density , molecular physics , atomic physics , condensed matter physics , computational chemistry , geometry , quantum mechanics , electron , physics , optics , psychology , social psychology , mathematics
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 2p z 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.