Abstract
Equilibrium configurations, total energies, heats of formation, energies of HOMO and LUMO states, densities of one-electron states (DOS) and IR spectra of CNTs T-junctions of the various types are calculated by employing of PC Gamess version of semi-empirical quantum chemistry PM3-method.
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POPOV, A., BAZHIN, I., BOGOSLAVSKAYA, E. (2007). ELECTRONIC STRUCTURE OF T-JUNCTIONS OF CARBON NANOTUBES. In: Veziroglu, T.N., et al. Hydrogen Materials Science and Chemistry of Carbon Nanomaterials. NATO Security through Science Series A: Chemistry and Biology. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-5514-0_90
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DOI: https://doi.org/10.1007/978-1-4020-5514-0_90
Publisher Name: Springer, Dordrecht
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Online ISBN: 978-1-4020-5514-0
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