Stability of C60 chains: molecular dynamics simulations

Osman Bariş Malcioğlu; Sakir Erkoç

doi:10.1016/j.jmgm.2004.11.002

Stability of C60 chains: molecular dynamics simulations

J Mol Graph Model. 2005 Jan;23(4):367-71. doi: 10.1016/j.jmgm.2004.11.002.

Authors

Osman Bariş Malcioğlu¹, Sakir Erkoç

Affiliation

¹ Department of Physics, Middle East Technical University, 06531 Ankara, Turkey.

PMID: 15670957
DOI: 10.1016/j.jmgm.2004.11.002

Abstract

A linearly aligned structure of three C60 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.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Fullerenes / chemistry*
Hot Temperature
Models, Molecular*
Molecular Structure
Thermodynamics*

Substances

Fullerenes
fullerene C60