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• W2085129009 startingPage "7463" @default.
• W2085129009 abstract "Bulk platinum and platinum slabs one to four (111) layers thick have been studied using the HF and DFT CO-LCAO (Hartree-Fock and density functional theory crystalline-orbital and linear-combination-of-atomic-orbitals) CRYSTAL program. The objective of this paper is to test the suitability of slabs of different thicknesses for modelling the (111) surface of platinum. The cohesive properties of the bulk (lattice constant, bulk modulus, cohesive energy) are reported and the electronic structure of the platinum bulk is discussed. The surface and relaxation energies as well as the relaxation distances of the slabs were evaluated. The electronic structure of the slabs is discussed in terms of Mulliken population analysis, the density of states, the band structure and electron-density difference maps. `Initial-state' surface-atom core-level shifts are reported, as well as atomic dipole and quadrupole moments perpendicular to the surface." @default.
• W2085129009 created "2016-06-24" @default.
• W2085129009 creator A5008962826 @default.
• W2085129009 creator A5016251946 @default.
• W2085129009 date "1999-09-16" @default.
• W2085129009 modified "2023-09-25" @default.
• W2085129009 title "Periodic density functional theory study of Pt(111): surface features of slabs of different thicknesses" @default.
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• W2085129009 doi "https://doi.org/10.1088/0953-8984/11/39/304" @default.
• W2085129009 hasPublicationYear "1999" @default.
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