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Quantum State Preparation Representation Quantum Chemistry

DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes.

PubMed
Authors: Chełmecka E, Pasterny K, Kupka T, Stobiński L

Year

2012

Paper ID

12234

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

112

Citations

44

Abstract

Structure and energy calculations of pristine and COOH-modified model single wall carbon nanotubes (SWCNTs) of different length were performed at B3LYP/6-31G* level of theory. From 1 to 9 COOH groups were added at the end of the nanotube. The differences in structure and energetics of partially and fully functionalized SWCNTs at one end of the nanotube are observed. Up to nine COOH groups could be added at one end of (9,0) zigzag SWCNT in case of full functionalization. However, for (5,5) armchair SWCNT, the full functionalization was impossible due to steric crowding and rim deformation. The dependence of substituent attachment energy on the number of substituents at the carbon nanotube rim was observed.

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  • This paper contributes to the Quantum Chemistry research area in the Quantum Articles archive.
  • It adds a 2012 reference point for readers tracking recent quantum research.
  • Structure and energy calculations of pristine and COOH-modified model single wall carbon nanotubes (SWCNTs) of different length were performed at B3LYP/6-31G* level of theory.

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References & Citation Signals

[1] DOI https://doi.org/10.1007/s00894-011-1242-x [2] Publisher https://pubmed.ncbi.nlm.nih.gov/21965032/

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