The electronic terms of the finite-length nanotubes, generated by edge states: A CASSCF study

• Published in: International journal of quantum chemistry Vol. 111; no. 11; pp. 2592 - 2601
• Main Authors: Pavlov, Mikhail, Ermilov, Alexander
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 01.09.2011
• Subjects: antiferromagnetic coupling; carbon nanotubes; CASSCF; edge states; Heisenburg Hamiltonian

Low‐lying electronic terms of the hydrocarbons [C7]q (q = 1,3…9) were calculated within CASSCF approach. The [C7]q are H‐terminated finite fragment of zigzag carbon nanotube (7,0) containing q cyclacene units. Each [C7]q with odd q has D7h point symmetry. All systems [Cn]q with arbitrary n and q hav...