COMPUTATIONAL STUDIES OF SWCNTS CAPPED BY HEMISPHERES OF C60
FULLERENE, BASED ON SEMI-EMPIRICAL METHODS
L. Stobinski1,2, J. Peszke3 and Hong-Ming Lin1
1 Tatung University, Taipei, Taiwan, ROC
2 Institute of Physical Chemistry, Polish Academy of Sciences, Warsaw, Poland
3 University of Education, Czestochowa, Poland
he computations were performed using a dual CPU (2x2.0 GHz) personal computer (PC)
motherboard, with the AM1, PM3, MNDO, and MINDO/3 semi-empirical quantum-chemical methods.
Optimized bond distances, effective charge values, total energies, heats of formation and
core-core interactions were calculated for zigzag and armchair type capped SWCNTs with maximum
stoichiometry C168 and C160, respectively.
For C60 and C70 fullerenes, Gaussian STO-3G ab-initio
and B3-LYP/3-21G* DFT calculations were additionally performed, allowing us to compare the
computed results with the experimental ones.
We have shown that currently available relatively low-cost high-power personal computers can be
successfully used in semi-empirical quantum-chemical computations even for large-sized carbon
nano-structures, for which optimized structures provide data being in good agreement with the
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