Ab initio (first principle) material modeling study on Lio adsorbed by palladium-cobalt (PdCo) nanoparticles

Dynamic stability of palladium hydride: An ab initio study

We present results of our ab initio studies of electronic and dynamic properties of ideal palladium hydride PdH and its vacancy ordered defect phase Pd3VacH4 with L12 crystal structure proposed theoretically and found experimentally. Quantum and electronic properties of these hydrides, such as phonon dispersion relations and the vacancy formation enthalpies have been studied. Dynamic stability ...

Electrochemistry of a carbon microfiber adsorbed by cobalt nanoparticles.

The adsorption of cobalt nanoparticles on a carbon microfiber surface has been electrochemicaly detected. The redox processes observed in an electrochemical cell filled with redistilled water and equipped with the carbon fiber microelectrode modified by cobalt nanoparticles have been compared to those observed in an aqueous solution of Co2+ cations. The movement of the adsorbed nanoparticles ha...

The adsorbed state of a thiol on palladium nanoparticles.

In the present work, a combination of imaging, spectroscopic and computational methods shows that 1-dodecanethiol undergoes S-deprotonation to form 1-dodecanethiolate on the surface of palladium nanoparticles, which then self-assembles into a structure that shows a high degree of order. The alkyl chain is largely in the all-trans conformation, which occurs despite the small size of the nanopart...

First ultraviolet absorption band of methane: An ab initio study

First ultraviolet absorption band of methane: an ab initio study.

Quantum mechanical calculations of the cross sections for photodissociation of CH4 and CD4 in the 1t2-->3s band are presented. The potential energy surfaces for the three states correlating with the 1 1T2 state at tetrahedral geometries are calculated. The elements of the (3x3) matrix representing the electronic Hamiltonian in the diabatic basis are expanded in powers of nuclear coordinates, up...

Ab initio study on copper ferrite

The impact of cation distribution on electronic structure and magnetic properties is investigated by the first-principle calculation. The structure optimization is based on generalized gradient approximation GGA exchange-correlation and projector augmented wave method. The optimized structures of inverse and normal copper ferrite are tetragonal c /a=1.06 and cubic, respectively. The optimized s...