Behaviour of a bucky-ball under extreme internal and external pressures

  title={Behaviour of a bucky-ball under extreme internal and external pressures},
  author={Narinder Kaur and Keya Dharamvir and Vijay K. Jindal},
  journal={arXiv: Materials Science},
We study the behavior of the C60 molecule under very high internal and external pressure using Tersoff potential. As a result, we calculate the critical internal and external pressures leading to its instability. We also calculate stretching force constant, breathing mode frequency and bulk modulus of this molecule. The data estimated here at zero pressure agrees closely to that obtained in earlier calculations. If subjected to extreme pressures the molecule can withstand upto 58.23% of… 
Energy absorption ability of buckyball C720 at low impact speed: a numerical study based on molecular dynamics
The present study may shed lights on employing C720 assembly as an advanced energy absorption system against low-speed impacts by using molecular dynamics simulations to clarify the buckling-related energy absorption mechanism.
Molecular dynamics study of a CNT-buckyball-enabled energy absorption system.
The EAS in this study shows a remarkably high energy absorption density of 2 kJ g(-1), it is a promising candidate for mitigating impact energy and sheds light on the research of buckyball-filled CNTs for other applications.
The fabrication of VOPcPhO nanoflowers and P3HT: VOPcPhO composite nanorods via template-assisted method / Anas Kamarundzaman
In this study, the fabrication of vanadyl 2,9,16,23-tetraphenoxy-29H,31H phthalocyanine (VOPcPhO) nanoflowers and poly(3-hexylthiophene-2,5-diyl) (P3HT) : vanadyl 2,9,16,23-tetraphenoxy-29H,31H


Elastic moduli of single-walled carbon nanotubes and their ropes
We report the results of a model calculation for studying the effects of pressure on a bunch of carbon nanotubes as well as individual nanotubes. Carbon nanotubes are extremely rigid in the axial
Intramolecular-force-constant model for C60.
A least-squares fit of a short-range-force-constant model to the 14 Raman and infrared active normalmode frequencies of C 60 has been obtained and is better than 3.8% for any of these modes.
Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films.
  • Brenner
  • Chemistry
    Physical review. B, Condensed matter
  • 1990
An empirical many-body potential-energy expression is developed for hydrocarbons that can model intramolecular chemical bonding in a variety of small hydrocarbon molecules as well as graphite and
First-principles quantum molecular-dynamics study of the vibrations of icosahedral C60.
First-principles real-space quantum-molecular-dynamics is used to compute the structure and normal modes of icosahedral, focusing here on the 14 modes which are either first-order Raman active or infrared active.
Normal vibrational modes of buckminsterfullerene
The MNDO approximation is employed to compute normal modes of vibration for the proposed C/sub 60/ isomer known as buckminsterullerene. Group theoretical invariance theorems are derived to aid in the
New empirical approach for the structure and energy of covalent systems.
  • Tersoff
  • Chemistry
    Physical review. B, Condensed matter
  • 1988
A new potential for silicon is presented, along with results of extensive tests which suggest that this potential provides a rather realistic description of silicon.