TY - JOUR
T1 - Adsorption of d-metal atoms on the regular MgO(001) surface
T2 - Density functional study of cluster models embedded in an elastic polarizable environment
AU - Neyman, K. M.
AU - Inntam, C.
AU - Nasluzov, V. A.
AU - Kosarev, R.
AU - Rösch, N.
PY - 2004/3
Y1 - 2004/3
N2 - Structure and bonding of complexes formed by 17 different single transition metal atoms (Cu, Ag, Au; Ni, Pd, Pt; Co, Rh, Ir; Fe, Ru, Os; Mn, Re; Cr, Mo, W) with oxygen sites of the regular MgO(001) surface were studied computationally. We employed an all-electron scalar-relativistic density functional method in combination with our novel scheme of cluster models embedded in an elastic polarizable environment that allows one to account for substrate relaxation. Even on a rigid substrate such as ideal MgO(001), adsorbate-induced relaxation noticeably affects structure and stability of surface complexes. For more reliable estimates, we calculated adsorption energies with two different gradient-corrected exchange-correlation functionals, BP86 and PBEN. More than one electron configuration was considered for metal atoms exhibiting high-spin states adsorption complexes. Within one group of the periodic table, 3d-atoms, in general, were found to adsorb more strongly than 4d-atoms, but weaker than 5d-atoms. In line with our previous studies of selected d-metal atoms adsorbed on oxides, the surface complexes considered did now show any indication of metal oxidation.
AB - Structure and bonding of complexes formed by 17 different single transition metal atoms (Cu, Ag, Au; Ni, Pd, Pt; Co, Rh, Ir; Fe, Ru, Os; Mn, Re; Cr, Mo, W) with oxygen sites of the regular MgO(001) surface were studied computationally. We employed an all-electron scalar-relativistic density functional method in combination with our novel scheme of cluster models embedded in an elastic polarizable environment that allows one to account for substrate relaxation. Even on a rigid substrate such as ideal MgO(001), adsorbate-induced relaxation noticeably affects structure and stability of surface complexes. For more reliable estimates, we calculated adsorption energies with two different gradient-corrected exchange-correlation functionals, BP86 and PBEN. More than one electron configuration was considered for metal atoms exhibiting high-spin states adsorption complexes. Within one group of the periodic table, 3d-atoms, in general, were found to adsorb more strongly than 4d-atoms, but weaker than 5d-atoms. In line with our previous studies of selected d-metal atoms adsorbed on oxides, the surface complexes considered did now show any indication of metal oxidation.
UR - http://www.scopus.com/inward/record.url?scp=1642524950&partnerID=8YFLogxK
U2 - 10.1007/s00339-003-2437-5
DO - 10.1007/s00339-003-2437-5
M3 - Article
AN - SCOPUS:1642524950
SN - 0947-8396
VL - 78
SP - 823
EP - 828
JO - Applied Physics A: Materials Science and Processing
JF - Applied Physics A: Materials Science and Processing
IS - 6
ER -