Interaction of Al, Ti, and Cu atoms with boron nitride nanotubes: a computational investigation

Rohmann, Christoph, Sun, Qiao and Searles, Debra J. (2016) Interaction of Al, Ti, and Cu atoms with boron nitride nanotubes: a computational investigation. Journal of Physical Chemistry C, 120 6: 3509-3518. doi:10.1021/acs.jpcc.5b10698


Author Rohmann, Christoph
Sun, Qiao
Searles, Debra J.
Title Interaction of Al, Ti, and Cu atoms with boron nitride nanotubes: a computational investigation
Journal name Journal of Physical Chemistry C   Check publisher's open access policy
ISSN 1932-7455
1932-7447
Publication date 2016-02-18
Year available 2016
Sub-type Article (original research)
DOI 10.1021/acs.jpcc.5b10698
Open Access Status Not Open Access
Volume 120
Issue 6
Start page 3509
End page 3518
Total pages 10
Place of publication Washington, DC, United States
Publisher American Chemical Society
Language eng
Abstract Quantum chemical calculations have been carried out to study the interactions of boron nitride nanotubes (BNNTs) with Al, Ti, and Cu atoms. The interaction of these metals with pristine BNNTs, BNNTs with B or N vacancy defects, and BNNTs with C substitution have been investigated. Our results indicate that Ti exhibits the strongest binding to the BNNTs investigated, with the exception of the BNNTs where a N is substituted by a C atom. In this instance, Al is found to bind equally strong. The adsorption of the metals onto B and N vacancies in BNNTs and C sites on BNNTs is significantly stronger than that onto pristine BNNTs, with the binding energies for a BNNT with a B vacancy being even stronger than that of carbon nanotubes with a vacancy. We find that in most cases the binding energy is little affected by changes in the nanotube radius and chirality.
Keyword Atoms
Nanotube
Boron nitride nanotubes
BNNT
Binding energy
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

 
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