Abstract
The molecular interactions between the commonly used solvent tetrahydrofuran (THF) and single-walled carbon nanotubes (SWCNT) are studied using density functional theory calculations and Car–Parrinello molecular dynamics simulations. The competitive interplay between THF–THF and THF–SWCNT interactions via C-H⋯O and C-H⋯π hydrogen bonds is analyzed in detail. The binding energies for different global and local energy minima configurations of THF monomers, dimers, trimers, and tetramers on SWCNT(10,0) were determined. The adsorbed species are analyzed in terms of their coordination to the surface via weak hydrogen bonds of the C-H⋯π type and in terms of their ability to form intermolecular C-H⋯O hydrogen bonds, which are responsible for the self-aggregation of THF molecules and a possible dimerization or tetramerization process. A special focus is put on the pseudorotation of the THF molecules at finite temperatures and on the formation of blue-shifting hydrogen bonds.
Highlights
Carbon nanotubes (CNTs) are quasi one-dimensional objects with interesting properties such as a high surface area, tunable electronic band gap, and high thermal conductivity [1]
The structure of THF1−4 aggregates on the surface of a (10,0) single-walled carbon nanotube was analyzed by density functional theory (DFT) geometry optimizations and Car–Parrinello molecular dynamics simulations
All structures were analyzed in terms of solvent–solvent (THF– THF) and solvent–surface (THF–single-walled carbon nanotubes (SWCNT)) interactions via C-H· · · O and C-H· · · π hydrogen bonds, respectively
Summary
Carbon nanotubes (CNTs) are quasi one-dimensional objects with interesting properties such as a high surface area, tunable electronic band gap, and high thermal conductivity [1]. The extended π-electron system of the CNTs is responsible for a crucial part of the CNT–solvent interaction, since the π-electron density acts as a proton acceptor in a process of H-bond formation. Many different types of A-H· · · π hydrogen bonds with respect to the A-H proton donor and the H-bond strength were described in the literature up to now [7]. One of the most common and most abundant interactions of this type in organic chemistry are weak C-H· · · π hydrogen bonds [8]. The formation of an Hbond between an A-H proton donor and a B-Y proton acceptor (where A is an electronegative atom and B is either an electronegative atom or a group with regions of high electron density) is typically accompanied by an
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