DFT study on the biomolecular storage capacity of armchair singled-walled carbon nanotubes

Chia M. Chang*, Hsiao L. Tseng, Abraham F. Jalbout, Aned De Leon

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

In this work, we propose the theoretical modeling of amino acids inside of an armchair (5, 5) SWNT. The most stable complexes appear to be those with Cys, Met and Trp in relation to the affinity the SWNT has to the enclosed species. Further evidence is provided regarding the structural deformation of the SWNT upon amino acid encapsulation.

Original languageEnglish
Pages (from-to)527-533
Number of pages7
JournalJournal of Computational and Theoretical Nanoscience
Volume10
Issue number3
DOIs
StatePublished - Mar 2013
Externally publishedYes

Keywords

  • Amino acid
  • Armchair single-walled carbon nanotube
  • DFT

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