TY - JOUR
T1 - Overlayer and interface resonances and bound states at Pd Ag(001) and Ag Pd(001) surfaces
AU - Ganduglia-Pirovano, M. V.
AU - Cohen, M. H.
AU - Kudrnovský, J.
N1 - Funding Information:
This work is part of the program of the Consortium on "The Physical Aspects of Surface Chemistry on Metals, Alloys, and Intermetallics". M.V. Ganduglia-Pirovano would like to thank Professor E Fulde for his hospitality at the Max Planck Institute in Stuttgart, where part of this work has been carried out. One of us (J.K.) acknowledges the financial support from the Grant Agency of the Czech Republic (Project No. 202/93/0688) and the Austrian Science Foundation (P10231).
PY - 1995/7/1
Y1 - 1995/7/1
N2 - We have calculated the k{norm of matrix}-, symmetry-, and layer-resolved density of states (DOS) at k{norm of matrix} = 0 for complete pseudomorphic monolayers of Pd on Ag(001) and Ag on Pd(001). For the xy and x2 - y2 subbands, which do not hybridize with any other low-lying orbitals, the resulting DOS agrees quantitatively with that of a 1D-semi-infinite chain perturbed only at the overlayer, i.e. terminal, site and at the interface, i.e. penultimate, site. The Pd overlayer presents a repulsive potential to the silver. This results in a surface (overlayer) state strongly bound above each subband, in pushing an existing surface (x2 - y2) state on pure Ag(001) further above the band and in converting an existing resonance (xy) into an interface bound state. The Ag overlayer on the other hand presents an attractive potential to the Pd, resulting in a bound state below each subband and greatly weakened interface resonances at the subband tops.
AB - We have calculated the k{norm of matrix}-, symmetry-, and layer-resolved density of states (DOS) at k{norm of matrix} = 0 for complete pseudomorphic monolayers of Pd on Ag(001) and Ag on Pd(001). For the xy and x2 - y2 subbands, which do not hybridize with any other low-lying orbitals, the resulting DOS agrees quantitatively with that of a 1D-semi-infinite chain perturbed only at the overlayer, i.e. terminal, site and at the interface, i.e. penultimate, site. The Pd overlayer presents a repulsive potential to the silver. This results in a surface (overlayer) state strongly bound above each subband, in pushing an existing surface (x2 - y2) state on pure Ag(001) further above the band and in converting an existing resonance (xy) into an interface bound state. The Ag overlayer on the other hand presents an attractive potential to the Pd, resulting in a bound state below each subband and greatly weakened interface resonances at the subband tops.
KW - Density functional calculations
KW - Green's function methods
KW - Low index single crystal surfaces
KW - Metal-metal interfaces
KW - Metallic surfaces
KW - Palladium
KW - Silver
KW - Single crystal epitaxy
KW - Surface electronic phenomena
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U2 - 10.1016/0039-6028(95)00161-1
DO - 10.1016/0039-6028(95)00161-1
M3 - Article
AN - SCOPUS:0029346352
SN - 0039-6028
VL - 331-333
SP - 691
EP - 696
JO - Surface Science
JF - Surface Science
IS - PART A
ER -