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Sha H, Faller R. A quantum chemistry study of curvature effects on boron nitride nanotubes/nanosheets for gas adsorption. Phys Chem Chem Phys. 2016;18(29):19944-9doi: 10.1039/c6cp02540d.
Sha, H., & Faller, R. (2016). A quantum chemistry study of curvature effects on boron nitride nanotubes/nanosheets for gas adsorption. Physical chemistry chemical physics : PCCP, 18(29), 19944-9. https://doi.org/10.1039/c6cp02540d
Sha, Haoyan, and Faller, Roland. "A quantum chemistry study of curvature effects on boron nitride nanotubes/nanosheets for gas adsorption." Physical chemistry chemical physics : PCCP vol. 18,29 (2016): 19944-9. doi: https://doi.org/10.1039/c6cp02540d
Sha H, Faller R. A quantum chemistry study of curvature effects on boron nitride nanotubes/nanosheets for gas adsorption. Phys Chem Chem Phys. 2016 Jul 20;18(29):19944-9. doi: 10.1039/c6cp02540d. PMID: 27399852.
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Phys Chem Chem Phys. 2016 Jul 20;18(29):19944-9. doi: 10.1039/c6cp02540d.

A quantum chemistry study of curvature effects on boron nitride nanotubes/nanosheets for gas adsorption.

Physical chemistry chemical physics : PCCP

Haoyan Sha, Roland Faller

Affiliations

  1. Department of Chemical Engineering, University of California, Davis, Davis, CA 95616, USA. [email protected].

PMID: 27399852 DOI: 10.1039/c6cp02540d

Abstract

Quantum chemistry calculations were performed to investigate the effect of the surface curvature of a Boron Nitride (BN) nanotube/nanosheet on gas adsorption. Curved boron nitride layers with different curvatures interacting with a number of different gases including noble gases, oxygen, and water on both their convex and concave sides of the surface were studied using density functional theory (DFT) with a high level dispersion corrected functional. Potential energy surfaces of the gas molecules interacting with the selected BN surfaces were investigated. In addition, the charge distribution and electrostatic potential contour of the selected BN surfaces are discussed. The results reveal how the curvature of the BN surfaces affects gas adsorption. In particular, small curvatures lead to a slight difference in the physisorption energy, while large curvatures present distinct potential energy surfaces, especially for the short-range repulsion.

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