arXiv subjects

F. Di Tolla

Publications and source records attributed to F. Di Tolla.

2 recordsLinked to original sources

arXiv2000

Bent surface free energy differences from simulation

We present a calculation of the change of free energy of a solid surface upon bending of the solid. It is based on extracting the surface stress through a molecular dynamics simulation of a bent slab by using a generalized stress theorem formula, and subsequent integration of the stress with respect to strain as a function of bending curvature. The method is exemplified by obtaining and comparing free energy changes with curvature of various reconstructed Au(001) surfaces.

cond-mat.mtrl-sci↗

arXiv2000

Electronic Properties of Ultra-Thin Aluminum Nanowires

We have carried out first principles electronic structure and total energy calculations for a series of ultrathin aluminum nanowires, based on structures obtained by relaxing the model wires of Gulseren et al. The number of conducting channels is followed as the wires radius is increased. The results suggest that pentagonal wires should be detectable, as the only ones who can yield a channel number between 8 and 10.

cond-mat↗