TY - JOUR
T1 - First-principles pseudo-potential study of the Pd(110)-c(2×2)-ethylene adsorption system
AU - Pichierri, Fabio
AU - Iitaka, Toshiaki
AU - Ebisuzaki, Toshikazu
AU - Kawai, Maki
AU - Bird, David M.
PY - 2001/8/30
Y1 - 2001/8/30
N2 - The interaction of molecular ethylene with the Pd(110) surface has been investigated by means of periodic first-principles density functional theory slab calculations. At 0.5 ML coverage, DFT-GGA-PW91 calculations favor the formation of a short bridge (di-σ type) adsorption mode over an atop (π-bonded) ethylene state by 196 meV. On the other hand, HREELS, NEXAFS, and STM measurements unambiguously reveal the presence of π-bonded ethylene on Pd(110). The possible causes of this wrong site preference in DFT-GGA calculations are discussed.
AB - The interaction of molecular ethylene with the Pd(110) surface has been investigated by means of periodic first-principles density functional theory slab calculations. At 0.5 ML coverage, DFT-GGA-PW91 calculations favor the formation of a short bridge (di-σ type) adsorption mode over an atop (π-bonded) ethylene state by 196 meV. On the other hand, HREELS, NEXAFS, and STM measurements unambiguously reveal the presence of π-bonded ethylene on Pd(110). The possible causes of this wrong site preference in DFT-GGA calculations are discussed.
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U2 - 10.1021/jp010113k
DO - 10.1021/jp010113k
M3 - Article
AN - SCOPUS:0035974619
SN - 1520-6106
VL - 105
SP - 8149
EP - 8154
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 34
ER -