Interaction of Al, Ti, and Cu Atoms with Boron Nitride Nanotubes: A Computational Investigation

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• 作者：Christoph Rohmann ; Qiao Sun ; Debra J. Searles
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：February 18, 2016
• 年：2016
• 卷：120
• 期：6
• 页码：3509-3518
• 全文大小：558K
• ISSN：1932-7455

文摘

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.