Metal ion binding with carbon nanotubes and graphene: Effect of chirality and curvature
作者： Deivasigamani Umadevi , G. Narahari Sastry
DOI: 10.1016/J.CPLETT.2012.08.016
关键词: Alkali metal 、 Crystallography 、 Materials science 、 Chirality (chemistry) 、 Graphene 、 Carbon nanotube 、 Metal ions in aqueous solution 、 Metal 、 Alkaline earth metal 、 Band gap 、 Inorganic chemistry
摘要: Abstract First principles calculations have been used to comprehensively study the binding of a series alkali (Li + , Na K ) and alkaline earth (Be 2+ Mg Ca metal ions with carbon nanotubes (CNTs) graphene. It is interesting note that mono-cationic systems prefer armchair CNTs over zigzag CNTs, while preference for di-cationic exactly opposite. We also observed significant changes in HOMO–LUMO energy gap on ion these results indicate fine tuning can be effected through binding.
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