Saturated vs. unsaturated hydrocarbon interactions with carbon nanostructures.
作者： Deivasigamani Umadevi , G. Narahari Sastry
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摘要: The interactions of various acyclic and cyclic hydrocarbons in both saturated unsaturated forms with the carbon nanostructures (CNSs) have been explored by using density functional theory (DFT) calculations. Model systems representing armchair zigzag nanotubes (CNTs) graphene considered to investigate effect chirality curvature CNSs towards these interactions. Results this study reveal contrasting binding nature CNSs. While molecules show stronger affinity hydrocarbons; exhibit higher hydrocarbons. In addition, when compared their corresponding counterparts. computed results excellently corroborate experimental observations. interaction is more favourable CNTs. Bader’s atoms has invoked characterize noncovalent Our are expected provide useful insights development rational strategies for designing complexes desired involving
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