Saturated vs. unsaturated hydrocarbon interactions with carbon nanostructures.

Deivasigamani Umadevi,G Narahari Sastry

doi:10.3389/fchem.2014.00075

Deivasigamani Umadevi, G Narahari Sastry

Open Access

https://doi.org/10.3389/fchem.2014.00075

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Abstract

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

Highlights

Carbon nanomaterials such as graphene and carbon nanotubes (CNTs) have been emerged as the promising materials for biomedical applications due to their unique physical and chemical properties (Niyogi et al, 2002; Rao et al, 2009; De Volder et al, 2013)
SATURATED vs. UNSATURATED HYDROCARBONS A systematic analysis has been done to understand the interaction of hydrocarbons with the carbon nanostructures (CNSs)
A similar analysis has been done for all the other hydrocarbons with the CNT(4,4) and the results have been given in the Supplementary Material

Summary

Introduction

Carbon nanomaterials such as graphene and carbon nanotubes (CNTs) have been emerged as the promising materials for biomedical applications due to their unique physical and chemical properties (Niyogi et al, 2002; Rao et al, 2009; De Volder et al, 2013). They have been considered as potential candidates in designing of advanced functional materials for sensors, energy storage devices, fuel cells and electronics (Kumar et al, 2011). The importance of noncovalent interactions in understanding various applications of CNSs has been elaborately discussed in a recent accounts (Umadevi et al, 2014)

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