First-principles study of physisorption of nucleic acid bases on small-diameter carbon nanotubes

Abstract

We report the results of our first-principles study based on density functional theory on the interaction of the nucleic acid base molecules adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U), with a single-walled carbon nanotube (CNT). Specifically, the focus is on the physisorption of base molecules on the outer wall of a (5,0) metallic CNT possessing one of the smallest diameters possible. Compared to CNTs with large diameters, the physisorption energy is found to be reduced in the high-curvature case. The base molecules exhibit significantly different interaction strengths, and the calculated binding energies follow the hierarchy G > A > T > C > U, which appears to be independent of the tube curvature. The stabilizing factor in the interaction between the base molecule and CNT is dominated by the molecular polarizability that allows a weakly attractive dispersion force to be induced between them. The present study provides an improved understanding of the role of the base sequence in deoxyribonucleic acid (DNA) or ribonucleic acid (RNA) on their interactions with carbon nanotubes of varying diameters.

Theoretical investigation of methane adsorption onto boron nitride and carbon nanotubes

“…The relatively large equilibrium CH 4 -substrate separation and small binding energy suggest the involvement of only noncovalent interactions in the adsorption. The present results also show that the methane molecule is weakly bound to the outer surface of the nanotube, with an adsorption energy comparable to those for amino acids, nucleic acid bases and gas molecules on carbon-based nanostructures [27][28][29][30][31][32][33][34]. For comparison, we have also examined methane adsorption onto carbon nanotubes using a similar calculation procedure for a methane molecule approaching the exterior surface of the (8,0) CNT.…”

Selection of single-walled carbon nanotubes according to both their diameter and chirality via nanotweezers

“…On the other hand, in the minimum energy configuration the charge clouds overlap and it turns out that the local density approximation (LDA) provides an attraction. Namely, the LDA is fortuitously more suitable than the generalized gradient approximation (GGA) for the study of the π-π stacking interaction system [30,31]. For example, two parallel benzene molecules are unbounded using the GGA, whereas the LDA results are in good agreement with high level quantum chemistry calculations [31].…”

“…[32]. In fact, the LDA has been widely used to study the π-π stacking interaction between molecules and SWNTs [31,33,34] and in other large systems [30,35]. We use the LDA to study the interaction between aromatic moleculebased nanotweezers and SWNTs, inspired by the fact that the our previous LDA calculations [22,23] correctly predicted the selectivity of planar aromatic molecules towards SWNTs [24].…”

Carbon Nanotube Transparent Electrode

“…DNA wrapped around CNTs helically and there were strong π-π interactions between them [56]. Charges were transferred from the bases of DNA to CNTs leading to the change of their electron structures and electrical property [57]. 1 mgDNA could disperse an equal amount of as-producedHiP-COCNT in 1 ml water, yielding 0.2 to 0.4 mg/ml CNT solution after removal of non-soluble material by centrifugation.…”