Browsing by Author "Artacho, Emilio"

Now showing items 23-24 of 24

Van der Waals interaction in magnetic bilayer graphene nanoribbons

Santos, H; Ayuela, A; Chico, L; Artacho, Emilio (2012-06-15)

We study the interaction energy between two graphene nanoribbons by first-principles calculations, including van der Waals interactions and spin polarization. For ultranarrow zigzag nanoribbons, the direct stacking is even ...
Water radiolysis by low-energy carbon projectiles from first-principles molecular dynamics

Kohanoff, J; Artacho, Emilio (PLOS, PLOS, 2017-03-07)

Water radiolysis by low-energy carbon projectiles is studied by first-principles molecular dynamics. Carbon projectiles of kinetic energies between 175 eV and 2.8 keV are shot across liquid water. Apart from translational, ...