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physics.comp-ph2009★ 114 cited
From electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides
Aleksandra Vojvodic, Anders Hellman, Carlo Ruberto +1
Adsorption and catalytic properties of the polar (111) surface of transition-metal carbides (TMC's) are investigated by density-functional theory. Atomic and molecular adsorption a…
physics.comp-ph2008★ 72 cited
Influence of van der Waals forces on the adsorption structure of benzene on silicon
Karen Johnston, Jesper Kleis, Bengt I. Lundqvist +1
Two different adsorption configurations of benzene on the Si(001)-(2x1) surface, the tight-bridge and butterfly structures, were studied using density functional theory. Several ex…