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Abstract:
Thiophene adsorption on the (111) surfaces of Pd and Pt have been investigated by density functional theory. The results indicate that the adsorption at the hollow sites is the most stable. To our interest, the molecular plane of thiophene ring is distorted with C=C bond being elongated to 1.450 angstrom and C-C bond being shortened to 1.347 angstrom, and the C-H bonds tilt 13.91 similar to 44.05 degrees away from this plane. Furthermore, analysis on population and density of states verified the calculated adsorption geometries. Finally, charge analysis suggests that thiophene molecule is an electron acceptor, reflecting the interaction between the lone pair of sulfur and the d-orbitals of metal.
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CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN: 0254-5861
CN: 35-1112/TQ
Year: 2010
Issue: 3
Volume: 29
Page: 365-376
0 . 6 2 4
JCR@2010
5 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:4
CAS Journal Grade:4
Cited Count:
WoS CC Cited Count: 7
SCOPUS Cited Count:
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 6
Affiliated Colleges: