48 citations · 123 across the 6 of their papers we have counts for
6 papers
Atomistic potential for graphene and other sp carbon systems
Zacharias G. Fthenakis, George Kalosakas, Georgios D. Chatzidakis +3
We introduce a torsional force field for sp carbon to augment an in-plane atomistic potential of a previous work (Kalosakas et al, J. Appl. Phys. {\bf 113}, 134307 (2013)) so t…
A Torsional potential for graphene derived from fitting to DFT results
Georgios D. Chatzidakis, George Kalosakas, Zacharias G. Fthenakis +1
We present a simple torsional potential for graphene to accurately describe its out-of-plane deformations. The parameters of the potential are derived through appropriate fitting w…
Structural deformations of two-dimensional planar structures under uniaxial strain: The case of graphene
Zacharias G. Fthenakis, Nektarios N. Lathiotakis
In the present work, a method for the study of the structural deformations of two dimensional planar structures under uniaxial strain is presented. The method is based on molecular…
Electronic Structure and Transport in Graphene/Haeckelite Hybrids: An {\em Ab Initio} Study
Zhen Zhu, Zacharias G. Fthenakis, David Tomanek
We combine {\em ab initio} density functional theory (DFT) structural studies with DFT-based nonequilibrium Green function calculations to investigate how the presence of non-hexag…
Topologically protected conduction state at carbon foam surfaces:An ab-initio study
Zhen Zhu, Zacharias G. Fthenakis, Jie Guan +1
We report results of \textit{ab initio} electronic structure and quantum conductance calculations indicating the emergence of conduction at the surface of semiconducting carbon foa…
Computational study of the thermal conductivity in defective carbon nanostructures
Zacharias G. Fthenakis, David Tománek
We use non-equilibrium molecular dynamics simulations to study the adverse role of defects including isotopic impurities on the thermal conductivity of carbon nanotubes, graphene a…