TY - JOUR
T1 - Supported metal electronic structure
T2 - Implications for molecular adsorption
AU - Cooper, Valentino R.
AU - Kolpak, Alexie M.
AU - Yourdshahyan, Yashar
AU - Rappe, Andrew M.
PY - 2005/8/15
Y1 - 2005/8/15
N2 - Using ab initio methods, we examine the electronic structure of substrate-supported metal films. We predict a coexistence between charge-transfer valence-bond states and bandlike metallic states. The role of the support composition in determining the balance of bond and band states is elucidated for Pt on Al- and O-terminated α- Al2 O3, and we reveal how this coexistence evolves with metal film thickness. Using CO chemisorption as a probe of metal film electronic structure, we demonstrate that this combination of bond and band effects leads to significant changes in surface chemistry.
AB - Using ab initio methods, we examine the electronic structure of substrate-supported metal films. We predict a coexistence between charge-transfer valence-bond states and bandlike metallic states. The role of the support composition in determining the balance of bond and band states is elucidated for Pt on Al- and O-terminated α- Al2 O3, and we reveal how this coexistence evolves with metal film thickness. Using CO chemisorption as a probe of metal film electronic structure, we demonstrate that this combination of bond and band effects leads to significant changes in surface chemistry.
UR - http://www.scopus.com/inward/record.url?scp=33644953844&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.72.081409
DO - 10.1103/PhysRevB.72.081409
M3 - Article
AN - SCOPUS:33644953844
SN - 1098-0121
VL - 72
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 8
M1 - 081409
ER -