TY - JOUR
T1 - Stability and electronic properties of armchair boron nitride/carbon nanotubes
AU - Juárez, A. Rodríguez
AU - Anota, E. Chigo
AU - Cocoletzi, H. Hernández
AU - Ramírez, J. F.Sánchez
AU - Castro, M.
N1 - Publisher Copyright:
© 2017 Taylor & Francis Group, LLC.
PY - 2017/12/2
Y1 - 2017/12/2
N2 - In this work are studied the electronic and structural properties of armchair boron nitride/carbon nanotubes using first principles calculations. The density functional within the generalized gradient approximation (HSEh1PBE-GGA) is used. For each composition, different bonding schemes for the construction of the hybrid systems were employed. Among them, structural stability with neutral charge was determined for the following compositions: T1: B40N35C75H20, T2: B35N40C75H20, T3: B37N38C75H20, T4 : B37N37C76H20, and T7: B35N35C80H20. All these hybrid nanotubes have high polarity; the T3, T4 and T7 are semiconductors: whereas T1 and T2 are conductor in character. The formers also have magnetic behavior. These properties together with a low-chemical potential suggest applications as nano-vehicle for drug delivery. These mixed nanotubes also have potential applications in the electronic devices based on the small work function.
AB - In this work are studied the electronic and structural properties of armchair boron nitride/carbon nanotubes using first principles calculations. The density functional within the generalized gradient approximation (HSEh1PBE-GGA) is used. For each composition, different bonding schemes for the construction of the hybrid systems were employed. Among them, structural stability with neutral charge was determined for the following compositions: T1: B40N35C75H20, T2: B35N40C75H20, T3: B37N38C75H20, T4 : B37N37C76H20, and T7: B35N35C80H20. All these hybrid nanotubes have high polarity; the T3, T4 and T7 are semiconductors: whereas T1 and T2 are conductor in character. The formers also have magnetic behavior. These properties together with a low-chemical potential suggest applications as nano-vehicle for drug delivery. These mixed nanotubes also have potential applications in the electronic devices based on the small work function.
KW - BN/C nanotubes
KW - DFT theory
KW - magnetism
KW - work function
UR - http://www.scopus.com/inward/record.url?scp=85038097162&partnerID=8YFLogxK
U2 - 10.1080/1536383X.2017.1389905
DO - 10.1080/1536383X.2017.1389905
M3 - Artículo
SN - 1536-383X
VL - 25
SP - 716
EP - 725
JO - Fullerenes Nanotubes and Carbon Nanostructures
JF - Fullerenes Nanotubes and Carbon Nanostructures
IS - 12
ER -