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

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" A quantum chemistry study of curvature effects on boron nitride nanotubes/nanosheets for gas adsorption. "
Sha, Haoyan; Faller, Roland

Document Type	:	AL
Record Number	:	910891
Doc. No	:	LA0zw2h5qh
Title & Author	:	A quantum chemistry study of curvature effects on boron nitride nanotubes/nanosheets for gas adsorption. [Article]\ Sha, Haoyan; Faller, Roland
Date	:	2016
Title of Periodical	:	UC Davis
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.