@inproceedings{ca9361cc54cf42aa892ab9656daa2280,
title = "Calculation of the heat capacities of solid phase buckminsterfullerene using semi-empirical methods",
abstract = "Calculation of vibrational spectra for the large molecule of fullerene, C60, has been carried out by efficient quantum mechanical methods. In this work the ab initio calculation methods which have been chosen were GAUSSIAN 98 program with the STO-3G basis set and HYPER 7 program with PM3 and AMI. The heat capacity at constant volume has been calculated based on the separation of the vibrational spectrum into group and molecular vibrations. Also the heat capacity at constant pressure was obtained by the modified equation of Nernst-Lindemann.",
keywords = "Computational methods, Fullerene, Specific heat",
author = "Vakili-Nezhaad, {G. R.} and M. Hamedanian and M. Ghomashi",
year = "2007",
doi = "10.1063/1.2776681",
language = "English",
isbn = "0735404399",
series = "AIP Conference Proceedings",
pages = "19--21",
booktitle = "NANOTECHNOLOGY AND ITS APPLICATIONS",
note = "NANOTECHNOLOGY AND ITS APPLICATIONS: First Sharjah International Conference on Nanotechnology and Its Applications ; Conference date: 10-04-2007 Through 12-04-2007",
}