388 citations · 2.3k across the 39 of their papers we have counts for
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Porous carbon nitride fullerenes: a novel family of porous cage molecules
Zacharias G. Fthenakis, Nektarios N. Lathiotakis
We propose and study theoretically a novel family of cage molecules, the porous carbon nitride fullerenes (PCNFs), which can be considered the zero-dimensional counterparts of the…
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…
In-plane force fields and elastic properties of graphene
G. Kalosakas, N. N. Lathiotakis, C. Galiotis +1
Bond stretching and angle bending force fields, appropriate to describe in-plane motion of graphene sheets, are derived using first principles' methods. The obtained force fields a…
Discontinuity of the chemical potential in RDMFT for open-shell systems
N. Helbig, N. N. Lathiotakis, E. K. U. Gross
We employ reduced density-matrix functional theory in the calculation of the fundamental gap of open-shell systems. The formula for the calculation of the fundamental gap is derive…