EXTENDED HUCKEL STUDY OF HYDROCARBON SPECIES ON PT(111)

Self-consistent extended Hückel calculations show that a Pt(111) surface model consisting of fourteen atoms interacts strongly with an acetylene molecule. The procedure, which yields correct CCH acetylenic bond angles in Pt complexes, predicts CCH bond angles of 120°C for adsorbed acetylene. The calculated binding energies indicate a thermodynamic pathway for rearrangement and further reaction of the acetylene species. Good agreement is obtained between the calculated orbital spectrum of CCH3 and the experimental UPS spectrum reported for the reacted form of acetylene. © 1979.