Structure and property correlation for Ag deposition on α-Al2O3—a first principle study

Photoemission simulation for photocathode design: theory and application to copper and silver surfaces

“…This is to be expected as the variational freedom of the PW basis set used in the current study provides a more accurate description of the spread of electron density into the vacuum region which is, by necessity, constrained within the ASA or with standard local basis sets [30]. The surface energy of silver is in agreement with other PW calculations [31] (maximum deviations of 8 %). As an additional test, a calculation using the Quantum Espresso code with the same exchange-correlation functional, k sampling grid and plane wave energy cutoff as the CASTEP calculations was performed.…”

Application of the Reactivity Index to Propose Intra and Intermolecular Reactivity in Metal Cluster Interaction over Oxide Surface

“…Jennison et al 28) have extended the work of Chambers et al 29) to a number of metals using first principle calculations and concluded that room-temperature process for creating metal-oxide interfaces discovered by Chambers on fully hydroxylated alumina, is a general phenomenon and could have many applications involving different metals. We have recently 30) compared the silver bonding over hydroxylated alumina surface and confirmed the fact that the hydroxylated surface binds silver weakly in comparison to the clean surface and it recommends that the silver cluster over the hydroxylated surface begins to join in the formation of 3-D nuclei. The deposited Ag forms a cluster on top of the alumina surface.…”

“…The opposite side of the slab was kept frozen at positions for the surface. This is necessary since a bulk-terminated surface is not stable due to its large surface dipole, which causes very large relaxations to occur 30) on this surface, which consists of 3 O-ions per unit cell and one Al-ion slightly above the O-plane. The gold clusters were optimized within the same periodic boundary condition applied as used for the alumina slab model.…”

DFT Study for Adsorption and Decomposition Mechanism of Trimethylene Oxide on Al(111) Surface

“…[15][16][17] In this paper, we studied eight adsorption configurations of C 3 H 6 O on Al(111) surface to understand how the initial adsorption position of energetic binder molecule affects its adsorption reaction pathways. In addition to studying the geometries and energies of adsorptions, we investigated the density of states as well.…”