Nanomechanical Properties and Phase Transitions in a Double-Walled (5,5)@(10,10) Carbon Nanotube: ab initio Calculations

The structure and elastic properties of (5,5) and (10,10) nanotubes, as well as barriers for relative rotation of the walls and their relative sliding along the axis in a double-walled (5,5)@(10,10) carbon nanotube, are calculated using the density functional method. The results of these calculations are the basis for estimating the following physical quantities: shear strengths and diffusion coefficients for relative sliding along the axis and rotation of the walls, as well as frequencies of relative rotational and translational oscillations of the walls. The commensurability-incommensurability phase transition is analyzed. The length of the incommensurability defect is estimated on the basis of ab initio calculations. It is proposed that (5,5)@(10,10) double-walled carbon nanotube be used as a plain bearing. The possibility of experimental verification of the results is discussed.Comment: 14 page

Switching intermolecular interactions by confinement in carbon nanotubes

The encapsulation of trityl-functionalised C60 molecules inside carbon nanotubes drastically affects the intermolecular interactions for this species. Whilst the orientations of molecules in the crystal are often controlled by thermodynamics, the molecular orientations in nanotubes are a result of kinetic control imposed by the mechanism of entry into and encapsulation within the nanotube

Ab Initio Calculations of the Walls Shear Strength of Carbon Nanotubes

The dependence of the energy of interwall interaction in double-walled carbon nanotubes (DWNT) on the relative position of walls has been calculated using the density functional method. This dependence is used to evaluate forces that are necessary for the relative telescopic motion of walls and to calculate the shear strength of DWNT for the relative sliding of walls along the nanotube axis and for their relative rotation about this axis. The possibility of experimental verification of the obtained results is discussed.Comment: 4 pages, 1 figur

Effect of Peierls transition in armchair carbon nanotube on dynamical behaviour of encapsulated fullerene

The changes of dynamical behaviour of a single fullerene molecule inside an armchair carbon nanotube caused by the structural Peierls transition in the nanotube are considered. The structures of the smallest C20 and Fe@C20 fullerenes are computed using the spin-polarized density functional theory. Significant changes of the barriers for motion along the nanotube axis and rotation of these fullerenes inside the (8,8) nanotube are found at the Peierls transition. It is shown that the coefficients of translational and rotational diffusions of these fullerenes inside the nanotube change by several orders of magnitude. The possibility of inverse orientational melting, i.e. with a decrease of temperature, for the systems under consideration is predicted.Comment: 9 pages, 6 figures, 1 tabl

Barriers to motion and rotation of graphene layers based on measurements of shear mode frequencies

Both van der Waals corrected density functional theory and classical calculations show that the potential relief of interaction energy between layers of graphite and few-layer graphene can be described by a simple expression containing only the first Fourier components. Thus a set of physical quantities and phenomena associated with in-plane relative vibration, translational motion and rotation of graphene layers are interrelated and are determined by a single parameter characterizing the roughness of the potential energy relief. This relationship is used to estimate the barriers to relative motion and rotation of graphene layers based on experimental measurements of shear mode frequencies.Comment: 16 pages, 1 figur

Methane adsorption in metal-organic frameworks containing nanographene linkers: a computational study

Metal-organic framework (MOF) materials are known to be amenable to expansion through elongation of the parent organic linker. For a family of model (3,24)-connected MOFs with the rht topology, in which the central part of organic linker comprises a hexabenzocoronene unit, the effect of the linker type and length on their structural and gas adsorption properties is studied computationally. The obtained results compare favourably with known MOF materials of similar structure and topology. We find that the presence of a flat nanographene-like central core increases the geometric surface area of the frameworks, sustains additional benzene rings, promotes linker elongation and the efficient occupation of the void space by guest molecules. This provides a viable linker modification method with potential for enhancement of uptake for methane and other gas molecules

A robust binary supramolecular organic framework (SOF) with high CO2 adsorption and selectivity

A robust binary hydrogen-bonded supramolecular organic framework (SOF-7) has been synthesized by solvothermal reaction of 1,4-bis-(4-(3,5-dicyano-2,6 dipyridyl)dihydropyridyl)benzene (1) and 5,5’-bis-(azanediyl)-oxalyl-diisophthalic acid (2). Single crystal X-ray diffraction analysis shows that SOF-7 comprises 2 and 1,4-bis-(4-(3,5-dicyano-2,6-dipyridyl)pyridyl)benzene (3), the latter formed in situ from the oxidative dehydrogenation of 1. SOF-7 shows a three-dimensional four-fold interpenetrat-ed structure with complementary O−H···N hydrogen bonds to form channels that are decorated with cyano- and amide-groups. SOF-7 exhibits excellent thermal stability and sol-vent and moisture durability, as well as permanent porosity. The activated desolvated material SOF-7a shows high CO2 sorption capacity and selectivity compared with other po-rous organic materials assembled solely through hydrogen bonding