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Zigzag equilibrium structure in monatomic wires
Daniel Sanchez-Portal, Emilio Artacho, Javier Junquera +2
We have applied first-principles density-functional calculations to the study of the energetics, and the elastic and electronic properties of monatomic wires of Au, Cu, K, and Ca i…
First principles study of the adsorption of C60 on Si(111)
Daniel Sanchez-Portal, Emilio Artacho, J. I. Pascual +3
The adsorption of C60 on Si(111) has been studied by means of first-principles density functional calculations. A 2x2 adatom surface reconstruction was used to simulate the terrace…
New Superhard Phases for 3D C60-based Fullerites
E. Burgos, E. Halac, Ruben Weht +3
We have explored new possible phases of 3D C60-based fullerites using semiempirical potentials and ab-initio density functional methods. We have found three closely related structu…