C20 based polymers: electronic and elastic properties and stability studies.
In this paper we propose several new C20 polymer structures, whose properties were studied using density-functional theory based calculations. New structures predicted in this work are shown to be energetically more favourable and stable than previously found structures in computational studies. The new carbon structure which we have named as a quasi-graphite phase with fcc type structures was found to be the most energetically favourable polymer structures. Stability of the polymers was studied using constant temperature and constant pressure techniques. All the predicted structures demonstrate high stability with respect to high temperatures and external loads. The elastic and electronic properties of the proposed structures are discussed.
Vehviläinen
T T
TT
Laboratory of Physics, Helsinki University of Technology, PO. Box 1100, 02015 Finland.
Ganchenkova
M G
MG
Nieminen
R M
RM