ﻻ يوجد ملخص باللغة العربية
By means of ab-initio calculations, we have investigated the chemisorption paroperties of ethanol onto segregating binary nanoalloys. We select nanostructures with icosahedral shape of 55 atoms with a Pt outermost layer over a M core with M=Ag,Pd,Ni. With respect to nanofilms with equivalent composition, there is an increse of the ethanol binding energy. This is not merely due to observed shortening of the Pt-O distance but depends on the nanoparticle distortion after ethanol adsorption. This geometrical distortion within the nanoparticle can be interpreted as a radial breathing, which is sensitive to the adsortion site, identified by the O-anchor point and the relative positions of the ethyl group. More interestingly, being core-dependent -larger in Pd@Pt and smaller in Ni@Pt-, it relates to an effective electron transfer from ethanol and the M-core towards the Pt-shell. On the view of this new analysis, Pd@Pt nanoalloys show the most promissing features for ethanol oxidation.
We propose an importance truncation scheme for the no-core shell model, which enables converged calculations for nuclei well beyond the p-shell. It is based on an a priori measure for the importance of individual basis states constructed by means of
The electronic and structural properties of (i) boron doped graphene sheets, and (ii) the chemisorption processes of hydrogen adatoms on the boron doped graphene sheets have been examined by {it ab initio} total energy calculations.
In a recent Letter [Phys. Rev. Lett. 99, 092501 (2007)], Roth and Navratil present an importance-truncation scheme for the no-core shell model. The authors claim that their truncation scheme leads to converged results for the ground state of 40-Ca. W
We study the Raman spectrum of CrI$_3$, a material that exhibits magnetism in a single-layer. We employ first-principles calculations within density functional theory to determine the effects of polarization, strain, and incident angle on the phonon
We present an atomistic model of a single nanoparticle with core/shell structure that takes into account its lattice strucutre and spherical geometry, and in which the values of microscopic parameters such as anisotropy and exchange constants can be