English

Understanding of different types of rolling motion of $C_{60}$ on aluminium surface

Materials Science 2020-02-25 v1

Abstract

Can a C60C_{60} molecule chemisorbed on an aluminium surface, exhibit rolling motion and even move on the surface? Here we presents the results of our calculation which shows that C60C_{60} can move on that surface utilizing its own rolling motion. This rolling motion involves breaking and making of several AlCAl-C bonds. We have analyzed three possible mechanisms, in one, only carbon atoms of hexagonal rings are involved in the process, in another case only carbon atoms of pentagonal rings are involved in the process and in the last case carbon atoms of both the hexagonal and pentagonal rings are involved in the process. We found that the activation energy for rolling motion involving, only hexagonal rings is 1.691.69 kcal mol1^{-1}, only pentagonal rings is 5.975.97 kcal mol1^{-1} and both hexagonal and pentagonal rings is 121.38121.38 kcal mol1^{-1}. Rate constants are estimated using classical version of transition state theory for rolling motion involving, only hexagonal rings is 3.45×1013sec13.45 \times 10^{13} sec^{-1}, only pentagonal rings is 17.01×1079sec117.01 \times 10^{-79} sec^{-1} and both hexagonal and pentagonal rings is 28.92×102sec128.92 \times 10^{2} sec^{-1}.

Keywords

Cite

@article{arxiv.2002.10321,
  title  = {Understanding of different types of rolling motion of $C_{60}$ on aluminium surface},
  author = {Sourabh Kumar and Aniruddha Chakraborty},
  journal= {arXiv preprint arXiv:2002.10321},
  year   = {2020}
}