NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2014, 5 (1), P. 107-112
MIGRATION PROCESSES ON THE SURFACE OF CARBON NANOTUBES WITH SUBSTITUTE BORON ATOMS
S. Boroznin – Volgograd State University, Volgograd, Russia; sboroznin@mail.ru
E. Boroznina – Volgograd State University, Volgograd, Russia
I. V. Zaporotskova – Volgograd State University, Volgograd, Russia; irinazaporotskova@gmail.com
P. A. Zaporotskov – Volgograd State University, Volgograd, Russia
O. A. Davletova – Volgograd State University, Volgograd, Russia; sefm@volsu.ru
The paper presents theoretical research into vacancy formation in two types of boron-carbon nanotubes BCn, where n = 3. The research was performed using the MNDO method within the framework of an ionic-embedded covalent-cyclic cluster model, molecular cluster model and DFT method. We found that when a V-defect (vacancy) is introduced in a boron-carbon nanotube, the band gap of the defective tubules increases. This means that physical properties of materials can be purposefully changed by introducing defects. Vacancy migration along the atomic bonds in the tubule was simulated and vacancy transport properties were studied. It was found that the defect migration along di erent bonds actually represents the process of carbon or boron ions hopping between their stable states on the nanotube surface.
Keywords: Boron-carbon nanotubes, Vacancy, Activation energy, Vacancy migration, Semi-empirical methods of investigation.
PACS 31.15.bu