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Effects of quantum lattice fluctuations on vibron pairing in two-site systems
(Physical Review B: Condensed Matter and Materials Physics, 1996)
The existence of a two-vibron (amide-I quanta) bound state has been examined within the framework of a two-site realization of the Davydov model. The parameter space of the system is divided into two regions where the ...
Band picture of the spin-Peierls cuprate CuGeO3
(Physical Review B: Condensed Matter and Materials Physics, 1997)
The electronic structure for the cuprate CuGeO3 has been studied by the generalization of the local-density-approximation method for the systems with strong Coulomb correlations. The stable insulating antiferromagnetic ...
Atomic structure and spin magnetism of self-assembled Co nanowires on Pt(332)
(Physical Review B: Condensed Matter and Materials Physics, 2006)
Atomic structure and magnetic properties of monatomic cobalt wires self-assembled on a stepped Pt surface are studied using density-functional theory. Nucleation sites and the early stages of wire growth are obtained by ...
Nitrogen fixation at passivated Fe nanoclusters supported by an oxide surface: Identification of viable reaction routes using density functional calculations
(Physical Review B: Condensed Matter and Materials Physics, 2009)
Using density-functional calculations, we investigate the possibility of ammonia synthesis at supported Fe nanoclusters along catalytic routes closely resembling those in biological nitrogen fixation. To achieve similar ...
Electronic properties of the partially hydrogenated armchair carbon nanotubes
(Physical Review B: Condensed Matter and Materials Physics, 2011)
By means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong ...