Molecular spintronics seeks to unite the advantages of using organic molecules as nanoelectronic components, with the benefits of using spin as an additional degree of freedom. For technological applications, an important ...

We have performed ab initio density functional theory calculations, incorporating London dispersion corrections, to study the absorption of molecular hydrogen on zigzag graphene nanoribbons whose edges have been functionalized ...

Using van-der-Waals-corrected density functional theory calculations, we explore the possibility of engineering the local structure and morphology of high-surface-area graphene-derived materials to improve the uptake of ...

We suggest that the reactivity of Au nanocatalysts can be greatly increased by doping the oxide substrate on which they are placed with an electron donor. To demonstrate this, we perform density functional theory calculations ...

We demonstrate that the deposition of a self-assembled monolayer of alkanethiolates on a 1 nm thick cobalt ultrathin film grown on Au(111) induces a spin reorientation transition from in-plane to out-of-plane magnetization. ...

Recent advances in computational techniques have led to the possibility of performing first principles calculations of the energetics of alloy formation on systems involving several hundred atoms. This includes impurity ...

Many heteroepitaxial metal-on-metal systems reconstruct into patterns of alternating domains of stacking faults separated by partial misfit dislocations. Here, we use two approaches to investigate the question of whether ...

The lattice dynamics of Ag(110) is investigated by performing ab initio calculations to obtain the bulk and surface interatomic force constants. The results from the ab initio results are used to parametrize a model ...

We have studied the reconstruction of the Pt(111) surface theoretically, using a 2D generalization of the Frenkel-Kontorova model. The parameters in the model are obtained by performing ab initio density functional theory ...

The lattice dynamics of Ag(110) is investigated by performing ab initio calculations to obtain the bulk and surface interatomic force constants. The results from the ab initio results are used to parametrize a model ...