Cluster calculations of the H2O/Pt(111) system

Paul, Jan (author)

Rosén, A. (author)

2004-10-19
1983
English.
In: International Journal of Quantum Chemistry. - : Wiley. - 0020-7608 .- 1097-461X. ; 23:4, s. 1231-1238

Related links:: https://urn.kb.se/re...; show more...; https://doi.org/10.1...; show less...

Abstract Subject headings

The electronic interaction between water and a Pt(111) surface as evaluated for different Ptx(H2O)y clusters is discussed. Hartree-Fock-Slater (HFS) one-electron ground state energies, ionization potentials, partial densities of states, and Mulliken occupation numbers are related to bonding shifts, as well as initial and final state screening for different orientations of the molecule. The formation of Pt--H2O bonds are sensitive to the orientation since surface oriented H atoms bridge the spatial separation between O 2p and Pt 5d orbitals and thus increase the intermixing of metal and adsorbate orbitals. The dipole moment and the net charge of the H2O molecule is also discussed. Finally, approximations of the metal-H2O potential for use in statistical models of the liquid-metal interface are suggested.

About the subject

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