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Artículo
N doping of TiO 2(110) Photoemission and density-functional studies
(AIP Publishing, 2006-09)
The electronic properties of N-doped rutile TiO2(110) have been investigated using synchrotron-based photoemission and density-functional calculations. The doping via N+2 ion bombardment leads to the implantation of N atoms ...
Artículo
Interaction of oxygen with TiN (001): N↔O exchange and oxidation process
(AIP Publishing, 2007-06)
This work presents a detailed experimental and theoretical study of the oxidation of TiN(001) using a combination of synchrotron-based photoemission and density functional theory (DFT). Experimentally, the adsorption of ...
Artículo
Ab initio group model potentials including electron correlation effects
(AIP Publishing, 2000-10)
A method for determination of ab initio group model potentials, with the intention of describing the effects of a whole molecule or a chemical group within a density functional theory framework, is reported. The one-electron ...
Artículo
Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3(0001)
(AIP Publishing, 2002-01)
The interaction of Pd with the Al-terminated α-Al2O3(0001) surface has been investigated using an embedded cluster model and periodic-supercell approaches. Furthermore, several treatments of electronic exchange and correlation ...
Artículo
Solvation in binary mixtures of dipolar hard sphere solvents: Theory and simulations
(AIP Publishing, 2000-08)
The structure of mixtures of dipolar hard sphere fluids with components of equal size but different dipole moments around a single ion is studied. The solvation energy and the polarization around the ion is obtained in the ...
Artículo
Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface
(AIP Publishing, 2005-12)
Molecular-dynamics simulations of gold particles deposited on a TiN 001 surface have been accounted for through classical pair potentials describing the atom force field. The interaction between Ti–N, Ti–Ti, N–N, Au–Au, ...
Artículo
Formation of a rotaxane from the end-capping process of a pseudorotaxane. Effects of the solvent
(American Chemical Society, 2008-08)
The effects that the solvent exerts on the end-capping process of a pseudorotaxane formed by the[Ru(NH3)5(4,4′-bpy)]2+complex and -cyclodextrin were studied. In this process the 4,4′-bpy ligand acts asrigid axle and the ...