The Role of Cobalt Clusters (Co _<i>n</i> , <i>n</i> = 1–5) Supported on Defective γ–Graphyne for Efficient Hydrogen Adsorption: A First Principles Study

First-principles study of adsorption of methanethiol on Co(0001)

first principles study of sub - monolayer Ge on Si ( 001 )

Experimental observations of heteroepitaxial growth of Ge on Si (001) show a (2×n) reconstruction for sub-monolayer coverages, with dimer rows crossed by missing-dimer trenches. We present first-principles density-functional calculations designed to elucidate the energetics and relaxed geometries associated with this reconstruction. We also address the problem of how the formation energies of r...

StudINI INI - GraphicsNet

Marie Curie Fellowships for example provide European placements for pre and post-doctoral researchers, usually up to the age of 35, and for experienced researchers. Last December the first calls for proposals under the 6th framework have been published. Individuals may have a look at http://europa.eu.int/comm/research/fp6/ mariecurie-actions/action/fellow_en. html to find the actual proposals a...

Improved Thermoelectric Performance of (Fe,Co)Sb₃-Type Skutterudites from First-Principles

Skutterudite materials have been considered as promising thermoelectric candidates due to intrinsically good electrical conductivity and tailorable thermal conductivity. Options for improving thermal-to-electrical conversion efficiency include identifying novel materials, adding filler atoms, and substitutional dopants. Incorporating filler or substitutional dopant atoms in the skutterudite com...

Geometric and Electronic Structures of Vanadium Sub-nano Clusters, Vn (n = 2-5), and their Adsorption Complexes with CO and O2 Ligands: A DFT-NBO Study

In this study, electronic structures of ground state of pure vanadium sub-nano clusters, Vn (n=2-5), and their interactions with small ligands for example CO and triplet O2 molecules are investigated by using density functional theory (DFT) calibration at the mPWPW91/QZVP level of theory. The favorable orientations of these ligands in interaction with pure vanadium sub-nano clusters were determ...