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Tunable Hydrogen Storage in Magnesium - Transition Metal Compounds
Suleyman Er, Dhirendra Tiwari, Gilles A. de Wijs +1
Magnesium dihydride ($\mgh$) stores 7.7 weight % hydrogen, but it suffers from a high thermodynamic stability and slow (de)hydrogenation kinetics. Alloying Mg with lightweight tran…
Theoretical prediction of perfect spin filtering at interfaces between close-packed surfaces of Ni or Co and graphite or graphene
V. M. Karpan, P. A. Khomyakov, A. A. Starikov +6
The in-plane lattice constants of close-packed planes of fcc and hcp Ni and Co match that of graphite almost perfectly so that they share a common two dimensional reciprocal space.…
Formation of Pt induced Ge atomic nanowires on Pt/Ge(001): a DFT study
Danny E. P. Vanpoucke, Geert Brocks
Pt deposited onto a Ge(001) surface gives rise to the spontaneous formation of atomic nanowires on a mixed Pt-Ge surface after high temperature annealing. We study possible structu…
First-principles study of the optical properties of MgxTi(1-x)H2
M. J. van Setten, S. Er, G. Brocks +2
The optical and electronic properties of Mg-Ti hydrides are studied using first-principles density functional theory. Dielectric functions are calculated for MgxTi(1-x)H2 with comp…
Evidence for the formation of a Mott state in potassium-intercalated pentacene
M. F. Craciun, G. Giovannetti, S. Rogge +3
We investigate electronic transport through pentacene thin-films intercalated with potassium. From temperature-dependent conductivity measurements we find that potassium-intercalat…
Doping graphene with metal contacts
G. Giovannetti, P. A. Khomyakov, G. Brocks +3
Making devices with graphene necessarily involves making contacts with metals. We use density functional theory to study how graphene is doped by adsorption on metal substrates and…