Effect of Boron doping on the electronic properties of the fullerenes of different sizes

Journal Article · Mon Dec 12 00:00:00 EST 2011 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.3653659· OSTI ID:21612345

Agnihotri, Deepak ^[1]; Sharma, Hitesh ^[2]

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1. Department of Applied Sciences, Rayat and Bahra Institute of Engg. and Biotechnology, Sahauran, Mohali, Punjab 140104 (India)
2. Department of Physics, Punjab Technical University, Jalandhar, Punjab 144601 (India)

We report the results of the effect of Boron doping in C{sub n}; n = 28, 32, 36, 40, 44, 50 and 60 using the first principle calculation based on density functional theory. The HOMO-LUMO gap changes significantly with the decreasing fullerene size below C{sub 60}, with maximum gap observed for C{sub 32}. The HOMO-LUMO gap of Boron doped fullerenes varies significantly w.r.t. pure fullerenes. Also, the gap decreases for C{sub n-m}B{sub m}X, the boron doped fullerenes with exohedral alkali metals for n = 28, 32, 36, 40, 44, 50 and 60; m = 1 to 4; X = Li, Na and K. The Mulliken charge transfer from the exohedral alkali metals towards the various fullerene cages is altered marginally by the boron doping in fullerenes and follows the order K>Na>Li.

• OSTI ID: 21612345
• Journal Information: AIP Conference Proceedings, Vol. 1393, Issue 1; Conference: ICACNM-2011: International conference on advances in condensed and nano materials, Chandigarh (India), 23-26 Feb 2011; Other Information: DOI: 10.1063/1.3653659; (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
36 MATERIALS SCIENCE
BORON
CHARGE EXCHANGE
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ENERGY GAP
FULLERENES
LITHIUM
POLARIZABILITY
POTASSIUM
SODIUM
ALKALI METALS
CALCULATION METHODS
CARBON
ELECTRICAL PROPERTIES
ELEMENTS
MATERIALS
METALS
NONMETALS
PHYSICAL PROPERTIES
SEMIMETALS
VARIATIONAL METHODS