Andrey M. Popov

Nanomachines based on carbon nanotubes

Abstract The possibility for double-wall carbon nanotube to operate as the bolt and nut pair is studied. The barriers for relative motions of walls along the helical “thread” line and for jumps on neighbor helical lines are calculated as functions of wall lengths for the set of double-wall carbon nanotubes. The dynamics of relative motion of carbon nanotube walls along the helical line under the action of external forces is considered. Perforated nanodrill, variable nanoresistor and other nanotube based mechanical nanodevices using these motion are proposed. Possible operation modes of proposed nanodevices are discussed.

Fast diffusion of a graphene flake on a graphene layer

Diffusion of a graphene flake on a graphene layer is analyzed and a new diffusion mechanism is proposed for the system under consideration. According to this mechanism, rotational transition of the flake from commensurate to incommensurate states takes place with subsequent simultaneous rotation and translational motion until the commensurate state is reached again, and so on. The molecular dynamics simulations and analytic estimates based on ab initio and semi-empirical calculations demonstrate that the proposed diffusion mechanism is dominant at temperatures T ~ Tcom, where Tcom corresponds to the barrier for transitions of the flake between adjacent energy minima in the commensurate states. For example, for the flake consisting of ~ 40, 200 and 700 atoms the contribution of the proposed diffusion mechanism through rotation of the flake to the incommensurate states exceeds that for diffusion of the flake in the commensurate states by one-two orders of magnitude at temperatures 50 - 150 K, 200 - 600 K and 800 - 2400 K, respectively. The possibility to experimentally measure the barriers to relative motion of graphene layers based on the study of diffusion of a graphene flake is considered. The results obtained are also relevant for understanding of dynamic behavior of polycyclic aromatic molecules on graphene and should be qualitatively valid for a set of commensurate adsorbate-adsorbent systems.

Modeling of graphene-based NEMS

The possibility of designing nanoelectromechanical systems based on relative motion or vibrations of graphene layers is analyzed. Ab initio and empirical calculations of the potential relief of the interlayer interaction energy of bilayer graphene are performed. A new potential based on the density functional theory calculations with the dispersion correction is developed to reliably reproduce the potential relief of the interlayer interaction energy of bilayer graphene. Telescopic oscillations and small relative vibrations of graphene layers are investigated using molecular dynamics simulations. It is shown that these vibrations are characterized with small Q-factor values. The perspectives of nanoelectromechanical systems based on relative motion or vibrations of graphene layers are discussed.

Commensurate-incommensurate phase transition in bilayer graphene

A commensurate-incommensurate phase transition in bilayer graphene is investigated in the framework of the Frenkel-Kontorova model extended to the case of two interacting chains of particles. Analytic expressions are derived to estimate the critical unit elongation of one of the graphene layers at which the transition to the incommensurate phase takes place, the length and formation energy of incommensurability defects (IDs), and the threshold force required to start relative motion of the layers on the basis of dispersion-corrected density functional theory (DFT-D) calculations of the interlayer interaction energy as a function of the relative position of the layers. These estimates are confirmed by atomistic calculations using the DFT-D based classical potential. The possibility to measure the barrier for relative motion of graphene layers by the study of formation of IDs in bilayer graphene is discussed.

Nanoelectromechanical systems based on multi-walled nanotubes: nanothermometer, nanorelay, and nanoactuator

We report on three new types of nanoelectromechanical systems based on carbon nanotubes: an electromechanical nanothermometer, a nanorelay and a nanomotor. The nanothermometer can be used for accurate temperature measurements in spatially localized regions with dimensions of several hundred nanometers. The nanorelay is a prototype of a memory cell, and the nanoactuator can be used for transformation of the forward force into the relative rotation of the walls. Relative motion of the walls in these nanosystems is defined by the shape of the interwall interaction energy surface. Ab initio and semi-empirical calculations have been used to estimate the operational characteristics and dimensions of these nanosystems.

Diffusion and drift of graphene flake on graphite surface

Diffusion and drift of a graphene flake on a graphite surface are analyzed. A potential energy relief of the graphene flake is computed using ab initio and empirical calculations. Based on the analysis of this relief, different mechanisms of diffusion and drift of the graphene flake on the graphite surface are considered. A new mechanism of diffusion and drift of the flake is proposed. According to the proposed mechanism, rotational transition of the flake from commensurate to incommensurate state takes place with subsequent simultaneous rotation and translational motion until a commensurate state is reached again, and so on. Analytic expressions for the diffusion coefficient and mobility of the flake corresponding to different mechanisms are derived in wide ranges of temperatures and sizes of the flake. The molecular dynamics simulations and estimates based on ab initio and empirical calculations demonstrate that the proposed mechanism can be dominant under certain conditions. The influence of structural defects on the diffusion of the flake is examined on the basis of calculations of the potential energy relief and molecular dynamics simulations. The methods of control over the diffusion and drift of graphene components in nanoelectromechanical systems are discussed. The possibility to experimentally determine the barriers to relative motion of graphene layers based on the study of diffusion of a graphene flake is considered. The results obtained can also be applied to polycyclic aromatic molecules on graphene and should be qualitatively valid for a set of commensurate adsorbate-adsorbent systems.

Orientational melting of two-shell carbon nanoparticles: molecular dynamics study

Abstract The energetic characteristics of two-shell carbon nanoparticles (onions) with different shapes of second shell are calculated. The barriers of relative rotation of shells are found to be surprisingly small; therefore, free relative rotation of shells can take place at room temperature. The intershell orientational melting of the nanoparticle is studied by molecular dynamics. The parameters of the Arrhenius formula for jumprotational intershell diffusion are calculated. The rotation of shells can be observed beginning from a temperature of 70 K.

Nanotube-based nanoelectromechanical systems: Control versus thermodynamic fluctuations

Multi-scale simulations of nanotube-based nanoelectromechanical systems (NEMS) controlled by a nonuniform electric field are performed by an example of a gigahertz oscillator. Using molecular dynamics simulations, we obtain the friction coefficients and characteristics of the thermal noise associated with the relative motion of the nanotube walls. These results are used in a phenomenological one-dimensional oscillator model. The analysis based both on this model and the Fokker-Planck equation for the oscillation energy distribution function shows how thermodynamic fluctuations restrict the possibility of controlling NEMS operation for systems of small sizes. The parameters of the force for which control of the oscillator operation is possible are determined.

Ab initio study of edge effect on relative motion of walls in carbon nanotubes

Interwall interaction energies of double-walled nanotubes with long inner and short outer walls are calculated as functions of coordinates describing relative rotation and displacement of the walls using van der Waals corrected density functional theory. The magnitude of corrugation and the shape of the potential energy relief are found to be very sensitive to changes of the shorter wall length at subnanometer scale and atomic structure of the edges if at least one of the walls is chiral. Threshold forces required to start relative motion of the short walls and temperatures at which the transition between diffusive and free motion of the short walls takes place are estimated. The edges are also shown to provide a considerable contribution to the barrier to relative rotation of commensurate nonchiral walls. For such walls, temperatures of orientational melting, i.e., the crossover from rotational diffusion to free relative rotation, are estimated. The possibility to produce nanotube-based bolt∕nut pairs and nanobearings is discussed.

Magnetically operated nanorelay based on two single-walled carbon nanotubes filled with endofullerenes Fe@C20

Structural and energy characteristics of the smallest magnetic endofullerene Fe@C20 were calculated using the density functional theory. The ground state of Fe@C20 was found to be a septet state, and the magnetic moment of Fe@C20 was estimated to be 8 Bohr magnetons. The characteristics of an (8,8) carbon nanotube with a single Fe@C20 inside were studied with a semiempirical approach. The scheme of a magnetic nanorelay based on cantilevered nanotubes filled with magnetic endofullerenes was examined. This nanorelay is turned on as a result of bending of nanotubes by a magnetic force. The operational characteristics of such a nanorelay based on (8,8) and (21,21) nanotubes fully filled with Fe@C20 were estimated and compared to the ones of a nanorelay made of a (21,21) nanotube fully filled with experimentally observed (Ho3N)@C80 with the magnetic moment of 21 Bohr magnetons. The room-temperature opera- tion of (21,21) nanotube-based nanorelays was demonstrated.