Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 182, Issue 1, Pages 39-42Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2010.07.040
Keywords
Boron nitride nanotubes; Biological molecules; Encapsulation; Electronic structure
Funding
- National Science Council of the Republic of China [NSC 98-2112-M-182-002-MY3]
- National Center for Theoretical Sciences
- National Center for High-performance Computing of the ROC
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We study the interaction between boron nitride nanotubes (BNNTs) and a variety of biological molecules using density functional theory Some amino acids and nitrogenous bases that are parts of nucleotides are inserted inside the cavity of the BNNT and the overall electronic structure calculated We conclude that there is no bonding or chemical adsorption between the wide band-gap BNNT and the biological molecules considered This suggests that BNNTs can be used as a smooth nanoscale channel for transporting biological molecules (C) 2010 Elsevier BV All rights reserved
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