First-Principles Calculations on Boron-Nitride Nanotubes(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)

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概要

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• Electronic and geometrical aspects of the boron-nitride nanotubes are investigated using the first- principles pseudopotential calculations. Decompositions into atomic orbitals show that overall band structures of the ideal boron-nitride nanotubes are derived from the hybridized sp^2 orbitals of boron atoms and s and p orbitals of nitrogen atoms. The incorporation of the even-membered ring in the cap of the nanotube induce a substantial hybridization between σ and π states of boron atoms, which leads to a significant reduction of the band gap. Several geometrical features of the boron-nitride nanotubes are described based on the revealed electronic structure.

• 社団法人日本物理学会の論文
• 2004-09-15

著者

• NAKAMURA Hisashi

  Research Organization for Information Science and Technology

• PARK Noejung

  CSE Lab., Samsung Advanced Institute of Technology

• CHO Jongweon

  School of Physics, Seoul National University

• Park Noejung

  Cse Lab. Samsung Advanced Institute Of Technology : Research Organization For Information Science An

• Cho Jongweon

  School Of Physics Seoul National University

• Nakamura Hisashi

  Research Center For Advanced Science And Technology University Of Tokyo

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