NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2012, 3 (6), P. 70–74
ADIABATIC AND VERTICAL IONIZATION POTENTIALS OF SINGLE-WALLED CARBON NANOTUBES
I.K. Petrushenko – Irkutsk State Technical University, Physical and Technical Institute, Irkutsk, Russia, leading engineer, PhD in chemistry, igor.petrushenko@istu.edu
N.A. Ivanov – Irkutsk State Technical University, Physical and Technical Institute, Irkutsk, Director, PhD in physics, professor, ivnik@istu.edu
Vertical and adiabatic ionization potentials of a model of single-wall carbon nanotubes (SWNT) were calculated by the DFT
method. The changes of ionization potentials of structures with various lengths and diameters were analyzed. Geometry changes of SWNTs with various lengths upon ionization were revealed.
Keywords: SWNT, ionization potential, DFT, BP86.
UDC 544.15, 544.18
PACS 03.67.Lx, 31.15.E, 61.48.De
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