1,721,045 research outputs found
Atomic-scale structure of alkali halide solid solutions
No full textA simple model is proposed to explain the crystallographic properties of solid solutions of the alkali halides. The random system is simulated with a periodic superlattice whose energy is evaluated with the Born-Mayer model generalized to include ionic polarization. The resulting average lattice parameter and anioncation distances agree with recent EXAFS data on K1−xRbxBr, RbBr1−xIx, and KCl1−xBrx. The results show that ionic polarization plays a significant role in the determination of both interatomic distances and heats of formation
Work-function anisotropy in noble metals: Contributions from d states and effects of the surface atomic structure
No full textMaximally localized Wannier functions in antiferromagnetic MnO within the FLAPW formalism
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Role of structural and chemical contributions to valence-band offsets at strained-layer heterojunctions: The GaAs/GaP (001) case
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Effect of Carbon Adsorption on the Isomer Stability of Ir4 Clusters
No full textThe atomic structure and electronic properties of gas-phase and MgO(100)-supported iridium tetramers are studied using density functional theory. At variance with experimental data, the most stable Ir4 isomer on MgO(100) is the square one, as in the gas phase, and the metastable tetrahedral isomer is highly distorted by interactions with the substrate. In the presence of a single carbon adatom, the most stable structure of Ir4 is tetrahedral for both environments and the structural distortion of the adsorbed cluster is reduced. On MgO(100), the binding energy of a C adatom to tetrahedral Ir4 is 1.6 eV larger than that to the square isomer, due to strong interactions between C-2p orbitals and a low-energy unoccupied molecular orbital of tetrahedral Ir4
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