A Generalized Nomenclature Scheme for Graphene Pores, Flakes, and Edges, and an Algorithm for Their Generation and Numbering.

In the present study, we generalize our recently proposed nomenclature scheme for porous graphene structures to include graphene flakes and (periodic) edges, i.e., nanographenes and graphene nanoribbons.

Evaluating the performance of ReaxFF potentials for sp carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential.

We study the performance of eleven reactive force fields (ReaxFF), which can be used to study sp carbon systems. Among them a new hybrid ReaxFF is proposed combining two others and introducing two different types of C atoms. The advantages of that potential are discussed.

High temperature stability, metallic character and bonding of the SiBN planar structure.

The family of monolayered SiBN structures constitute a new class of 2D materials exhibiting metallic character with remarkable stability. Topologically, these structures are very similar to graphene, forming a slightly distorted honeycomb lattice generated by a union of two basic motifs with AA and AB stacking. In the present work we study in detail the structural and electronic properties of these structures in order to understand the factors which are responsible for their structural differences as well as those which are responsible for their metallic behavior and bonding.

All-Mechanical Polarization Control and Anomalous (Electro)Mechanical Responses in Ferroelectric Nanowires.

Piezoelectric and ferroelectric nanowires exhibit properties and phases that are not available in the bulk. They are extremely promising for functional nanoscale application. On the basis of atomistic first-principles-based simulations, we predict an all-mechanical polarization control in ferroelectric nanowires.

Atomistic potential for graphene and other sp carbon systems.

We introduce a torsional force field for sp carbon to augment an in-plane atomistic potential of a previous work [G. Kalosakas et al., J.