Structural and molecular electronic properties of B-N ring doped single-wall carbon nanotubes

Malcioglu, OSMAN; Tasci, E; Erkoc, A

doi:10.1016/j.physe.2005.03.023

Structural and molecular electronic properties of B-N ring doped single-wall carbon nanotubes

Malcioglu O. B., Tasci E., Erkoc A.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, cilt.28, sa.3, ss.296-308, 2005 (SCI-Expanded, Scopus)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 28 Sayı: 3
Basım Tarihi: 2005
Doi Numarası: 10.1016/j.physe.2005.03.023
Dergi Adı: PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.296-308
Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

Various molecular electronic properties of boron-nitride nanotube ring doped four different single-wall carbon nanotubes are investigated theoretically by performing self-consistent-field molecular-orbital semi-empirical and density functional theory calculations. Results are compared with corresponding carbon nanotubes. It is seen that polar nature of the boron-nitride nanotube ring lead to a spontaneous polarization, an electrostatic potential barrier occurs in metallic carbon nanotube models, and these models may be obtained exothermically from carbon nanotubes. (c) 2005 Elsevier B.V. All rights reserved.