Stability of C-60 chains: molecular dynamics simulations

A linearly aligned structure of three C-60 fullerene, interconnected by two benzorods of same size, have been investigated under heat treatment. The overall structure resembles a section of a beaded string. Nine different lengths of benzorods have been considered, and the effect on the thermal stability have been investigated by means of molecular dynamics method. It has been found that the structure is thermally stable up to elevated temperatures, and the linear alignment of the structure is persistent, up to the temperature of decomposition.


Stability of gold clusters: molecular-dynamics simulations
Erkoç, Şakir (2000-09-01)
Structural stability and energetics of gold clusters, Au, (n = 3-555), have been investigated by molecular-dynamics simulations. An empirical model potential energy function has been used in the simulations. Stable structures of the microclusters for n = 3-13 have been determined by molecular-dynamics simulation. It has been found that gold microclusters prefer to form three-dimensional compact structures. Molecular-dynamics simulations have also been performed for spherical gold clusters generated from FCC...
Cluster, surface and bulk properties of ZnCd binary alloys: Molecular-dynamics simulations
Erkoç, Şakir (2005-01-01)
The structural and electronic properties of isolated neutral Zn Cd-n clusters for m+n <= 3 have been investigated by performing density functional theory calculations at B3LYP level. The optimum geometries, vibrational frequencies, electronic structures, and the possible dissosiation channels of the clusters considered have been obtained. An empirical many-body potential energy function (PEF), which comprices two- and three-body atomic interactions, has been developed to investigate the structural features ...
Simulation of carbon nanotube junction formations
Tasci, E; Malcıoğlu, Osman Barış; Erkoc, S (2003-09-12)
In this work we have examined the possible formation of a junction between two identical C(10,0) carbon nanotubes. One of the tubes was rotated 90 degrees with respect to the other. Simulation have been performed by means of a molecular-dynamics technique at 1K. For this purpose, we have introduced two stiff layers of graphite positioned above and below the nanotubes. By moving these layers we have created an effective force pushing the tubes closer to each other. In this simulation we have used a semi-empi...
Mechanical properties of CdZnTe nanowires under uniaxial stretching and compression: A molecular dynamics simulation study
Kurban, Mustafa; Erkoç, Şakir (2016-09-01)
Structural and mechanical properties of ternary CdZnTe nanowires have been investigated by performing molecular dynamics simulations using an atomistic potential. The simulation procedures are carried out as uniaxial stretching and compression at 1 K and 300 K. The results demonstrate that the mechanical properties of CdZnTe ternary nanowires show significantly a dependence on size and temperature under uniaxial stretching and compression.
Molecular-dynamics simulation of radiation damage on copper clusters
Erkoç, Şakir (2000-07-01)
The effect of radiation damage on copper clusters has been investigated by performing molecular-dynamics simulation using empirical potential energy function for interaction between copper atoms. The external radiation is modeled by giving extra kinetic energy in the range of 5- 50 eV to initially chosen atom in the cluster. It has been found that the atom having extra kinetic energy dissociates independently from the amount of given energy in the studied range.
Citation Formats
O. B. Malcıoğlu, “Stability of C-60 chains: molecular dynamics simulations,” JOURNAL OF MOLECULAR GRAPHICS & MODELLING, pp. 367–371, 2005, Accessed: 00, 2020. [Online]. Available: