We report the results of quantum mechanical investigations of the atomic structure and deformations of graphene nanoparticle undergoing axial compression. We applied the tight-binding (TB) method. Our transferable tightbinding potential correctly reproduced tight-binding changes in the electronic configuration as a function of the local bonding geometry around each carbon atom. The tight-binding method applied provided the consideration and calculation of the rehybridization between σ- and π-orbitals. To research nanoribbons using tight-binding potential our own program was used. We adapted TB method to be able to run the algorithm on a parallel computing machine (computer cluster). To simulate axial compression of graphene nanoparticles the atoms on the ends were fixed on the plates. The plates were moved towards each other to decrease the length at some percent. Plane atomic network undergoing axial compression became wave-like. The amplitude of wave and its period were not constant and changed along axis. This is a phase transition. The strain energy collapse occurs at the value of axial compression 0.03-0.04. The strain energy increased up to the quantity compression 0.03, then collapsed sharply and decreased. So according to our theoretical investigation, the elasticity of graphene nanoparticles is more than the elasticity of nanotubes the same width and length. The curvature of the atomic network because of compression will decrease the reactivity of graphene nanoparticles. We have calculated the atomic structure and electronic structure of the compression graphene nanopaticle at each step of strain of axial compression. We have come to the conclusion that the wave-like graphenes adsorbing protein and nucleic acid are the effective nanosensors and bionanosensors.
[1]
O. Glukhova,et al.
Equilibrium state of C60, C70, and C72 nanoclusters and local defects of the molecular skeleton
,
2003
.
[2]
Effect of edge structures on elastic modulus and fracture of graphene nanoribbons under uniaxial tension
,
2010,
1007.3298.
[3]
J. Kysar,et al.
Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene
,
2008,
Science.
[4]
F. Peeters,et al.
Linear reduction of stiffness and vibration frequencies in defected circular monolayer graphene
,
2010
.
[5]
Mehmet Topsakal,et al.
Elastic and plastic deformation of graphene, silicene, and boron nitride honeycomb nanoribbons under uniaxial tension: A first-principles density-functional theory study
,
2009,
0907.0501.
[6]
Pablo A Denis,et al.
Mechanical properties of graphene nanoribbons
,
2009,
Journal of physics. Condensed matter : an Institute of Physics journal.
[7]
N. Aluru,et al.
Size and chirality dependent elastic properties of graphene nanoribbons under uniaxial tension.
,
2009,
Nano letters.
[8]
S. Adhikari,et al.
Effective elastic mechanical properties of single layer graphene sheets
,
2009,
Nanotechnology.
[9]
Paul Geerlings,et al.
Ab initio study of the elastic properties of single-walled carbon nanotubes and graphene
,
2000
.
[10]
Boris I. Yakobson,et al.
C2F, BN, AND C NANOSHELL ELASTICITY FROM AB INITIO COMPUTATIONS
,
2001
.
[11]
F. M. Peeters,et al.
NANOINDENTATION OF A CIRCULAR SHEET OF BILAYER GRAPHENE
,
2010,
1105.2514.
[12]
John Parthenios,et al.
Subjecting a graphene monolayer to tension and compression.
,
2009,
Small.