Computational Chemistry & Theoratical Molecular Physics
External Funding

Computational Chemistry & Theoretical Molecular Physics

Structural, elastic and electronic properties of graphene based nanostructures

Graphene, i.e. a single mono-layer of Graphite attracts an immense interest recently after its experimental identification due to its unique properties and its potential for novel applications.

We are studying, theoretically, using modern electronic structure methods, the structural properties of graphene based nanostructures. Our focus is on elastic properties like Young modulus and Poisson ratio of these structures and the dependence of these properties in the geometrical features of the nanostructure.

Our aim is also to provide atomistic models with data on prototype structures in order to fit the parameter of the models and carry out simulations of the material in a much larger scale than electronic structure methods and for finite temperatures.

We also study the relative stability of alternative to graphene planar structures of sp2 Carbon created by Stone Wales transformations of particular bonds of the material. Our goal is to study the stability of these transformation when large external stress is applied in certain directions.

Fig. 1: Stone-Wales transformations leading from graphene (left) to pentaheptite (right). Red color shows the rotated bonds.  


Fig. 2: Total energy per atom of Graphene and pentaheptite under uniaxial strain.










N. N. Lathiotakis
Michigan State University, Z. Fthenakis
Department of Materials Science, University of Patras, G. Kalosakas, K. Papagelis








National Hellenic Research Foundation (NHRF), 48 Vassileos Constantinou Ave., 11635 Athens, Greece, Tel. +302107273700, Fax. +302107246618