Interaction between fullerene halves C{sub n} (n ≤ 40) and single wall carbon nanotube

Journal Article · Fri May 06 00:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4946272· OSTI ID:22591359

Sharma, Amrish; Kaur, Sandeep ^[1]; Mudahar, Isha ^[2]

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1. Department of Physics, Punjabi University, Patiala (India)
2. Department of Basic and Applied Sciences, Punjabi University, Patiala (India)

We have investigated the structural and electronic properties of carbon nanotube with small fullerene halves C{sub n} (n ≤ 40) which are covalently bonded to the side wall of an armchair single wall carbon nanotube (SWCNT) using first principle method based on density functional theory. The fullerene size results in weak bonding between fullerene halves and carbon nanotube (CNT). Further, it was found that the C-C bond distance that attaches the fullerene half and CNT is of the order of 1.60 Å. The calculated binding energies indicate the stability of the complexes formed. The HOMO-LUMO gaps and electron density of state plots points towards the metallicity of the complex formed. Our calculations on charge transfer reveal that very small amount of charge is transferred from CNT to fullerene halves.

• OSTI ID: 22591359
• Journal Information: AIP Conference Proceedings, Vol. 1728, Issue 1; Conference: ICC 2015: International conference on condensed matter and applied physics, Bikaner (India), 30-31 Oct 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
77 NANOSCIENCE AND NANOTECHNOLOGY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
BINDING ENERGY
BOND LENGTHS
CARBON NANOTUBES
CHEMICAL BONDS
COVALENCE
DENSITY FUNCTIONAL METHOD
DENSITY OF STATES
ELECTRON DENSITY
ELECTRONS
FULLERENES
METALLICITY
MOLECULAR ORBITAL METHOD
PHASE STABILITY