TY - JOUR
T1 - Stability and vibrational spectra of toroidal isomers of C240
AU - Esfarjani, Keivan
AU - Hashi, Yuichi
AU - Itoh, Satoshi
AU - Ihara, Sigeo
AU - Kawazoe, Yoshiyuki
N1 - Funding Information:
We would like to thank the Information Science Group of the Institute for Materials Research of the Tohoku University for their continous support of the HITAC S-3800/380 supercomputing system, and Prof. K. Ohno for useful dicussions. K. Esfarjani thanks the Materials Design Virtual Laboratory (IBM-Hitachi) for the financial support.
Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.
PY - 1997/6
Y1 - 1997/6
N2 - To study the thermodynamic and mechanical stability of toroidal isomers of C240, we use a semi-empirical tight-binding theory and calculate their electronic structure, cohesive energy and vibrational spectra within the harmonic approximation. From these, we deduce their free energy at temperatures up to 1500K. The results are also compared to the isomer with icosahedral symmetry. Finally, we discuss within this approach, their stability and abundance.
AB - To study the thermodynamic and mechanical stability of toroidal isomers of C240, we use a semi-empirical tight-binding theory and calculate their electronic structure, cohesive energy and vibrational spectra within the harmonic approximation. From these, we deduce their free energy at temperatures up to 1500K. The results are also compared to the isomer with icosahedral symmetry. Finally, we discuss within this approach, their stability and abundance.
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U2 - 10.1007/s004600050292
DO - 10.1007/s004600050292
M3 - Article
AN - SCOPUS:0006598272
VL - 41
SP - 73
EP - 76
JO - European Physical Journal D
JF - European Physical Journal D
SN - 1434-6060
IS - 1
ER -