Study of interaction of BCn-type borocarbon nanotubes with alkali metal atoms

S. V. Boroznin, Z. A. Zhitnikov, I. V. Zaporotskova, N. P. Boroznina

THE 2ND INTERNATIONAL CONFERENCE ON PHYSICAL INSTRUMENTATION AND ADVANCED MATERIALS 2019AIP Conference Proceedings（2020）

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摘要

The mechanism of Li, K and Na atoms sorption on the external surface of single-walled BC nanotubes was studied. Optimal geometry of the sorption complexes was defined and the sorption energy values were obtained. The analysis of the band gap structure suggested that the band gap was insensitive to the adsorption process. The electron density is located near the surface atoms of the tube.

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