TY - JOUR
T1 - Ab-initio study of transition-metal dimers on defective MgO(001) surfaces
T2 - Atomic and electronic structures
AU - Jang, Young Rok
AU - Park, Jinwoo
AU - Yu, Byung Deok
PY - 2010/12
Y1 - 2010/12
N2 - The adsorption and electronic structures of transition-metal (TM) dimers (Cu, Ag, Au, Ni, Pd, and Pt) on O-defective MgO(001) surfaces were investigated systematically using spin-dependent densityfunctional theory calculations. The Fs centers formed from the removal of the surface oxygen atoms were considered surface defects of the O-defective MgO(001) surfaces. The preferential adsorption of the TM dimers on the Fs site was found, and the adsorption energies were much lower than those of the TM dimers on the defect-free MgO(001) surfaces. The role of the Fs center in the formation of the TM dimers on the O-defective MgO(001) was discussed. Further calculations of the electronic structures of the TM dimers on the Fs site exhibited significant variation of the TM-induced gap states with the TM elements. The results were also discussed in connection with the adsorption of the TM dimers on metal-supported ultrathin oxide films.
AB - The adsorption and electronic structures of transition-metal (TM) dimers (Cu, Ag, Au, Ni, Pd, and Pt) on O-defective MgO(001) surfaces were investigated systematically using spin-dependent densityfunctional theory calculations. The Fs centers formed from the removal of the surface oxygen atoms were considered surface defects of the O-defective MgO(001) surfaces. The preferential adsorption of the TM dimers on the Fs site was found, and the adsorption energies were much lower than those of the TM dimers on the defect-free MgO(001) surfaces. The role of the Fs center in the formation of the TM dimers on the O-defective MgO(001) was discussed. Further calculations of the electronic structures of the TM dimers on the Fs site exhibited significant variation of the TM-induced gap states with the TM elements. The results were also discussed in connection with the adsorption of the TM dimers on metal-supported ultrathin oxide films.
KW - Ab initio calculations
KW - Adsorption
KW - Electronic structures
KW - MgO(001) surfaces
KW - Surface O vacancy
KW - Transition-metal dimers
UR - http://www.scopus.com/inward/record.url?scp=78651226191&partnerID=8YFLogxK
U2 - 10.1143/JPSJ.79.124703
DO - 10.1143/JPSJ.79.124703
M3 - Article
AN - SCOPUS:78651226191
SN - 0031-9015
VL - 79
JO - Journal of the Physical Society of Japan
JF - Journal of the Physical Society of Japan
IS - 12
M1 - 124703
ER -