The last two decades have witnessed a tremendous growth in the development and
understanding of sp 2 carbon-based nanostructures. The impact of this research has led to a …

Through computer simulation of steady-state flow in a Zr 50 Cu 40 Al 10 metallic glass using
a set of realistic potentials we find a simple scaling relationship between temperature and …

By combining classical molecular dynamics simulations and density-functional-theory total-
energy calculations, we study the possibility of do** graphene with B and N atoms using …

We present a study of the electronic properties of narrow zigzag and armchair nanoribbons
substitutionally doped with a single boron, nitrogen, or phosphorus atom. Using density …

It is well-known that the atomic-scale and nano-scale configuration of dopants can play a
crucial role in determining the electronic properties of materials. However, predicting such …

We perform a spin polarized density-functional theory (DFT) study of the electronic and
magnetic properties of pristine and chemically doped germanene nanoribbons (GeNRs) …

We present a density functional theory study of transition metal adatoms on a graphene
sheet with vacancy-type defects. We calculate the strain fields near the defects and …

Recently it was reported that the edges of the pristine zigzag graphene nanoribbons
(ZGNRs) tend to be reconstructed as a result of the instability induced by the dangling bonds …

Electronic structures of zigzag edged graphene nanoribbons (ZGNRs) doped with boron (B)
or nitrogen (N) atoms are investigated by spin polarized first-principles calculations. We find …

We investigate the photovoltaic behaviors of magnetic graphene interconnect junctions,
which are constructed by zigzag graphene nanoribbons (ZGNRs), with the aim to produce …