Molecular dynamics simulations of C60 nanobearings

Legoas, Sérgio B.; Giro, Ronaldo; Galvão, Douglas S.

doi:10.1016/j.cplett.2004.01.096

Cited by 55 publications

(38 citation statements)

References 19 publications

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“…A few examples to name are protein motors [21], molecular cargoes [22], nanobearings [3,23], and building block or precursor materials such as C 60 or aromatic molecules on graphene/graphite substrates [7,[24][25][26]. Consequently, it is both important and necessary to understand the role of c in the BM of admolecules, and identify the quantities that influence c.…”

Section: Introductionmentioning

confidence: 98%

“…In developing high-performance mechanical-electrical nanodevices using bottom-up approaches, understanding frictional mechanisms at different regimes for various basic building blocks is essential [1][2][3]. Such understanding allows us to quantify the frictional forces at single-atomic/molecular level, offering possibilities to precisely manipulate these building blocks by controlling their driving forces.…”

Section: Introductionmentioning

confidence: 99%

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Effect of temperature on kinetic nanofriction of a Brownian adparticle

Jafary-Zadeh

Reddy

Zhang

2013

Chemical Physics Letters

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Section: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

Effect of temperature on kinetic nanofriction of a Brownian adparticle

Jafary-Zadeh

Reddy

Zhang

2013

Chemical Physics Letters

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“…If, on the other hand, the lattices are rotated with respect to each other (Fig. 2g) More rigorous microscopic understanding of the interlayer sliding process in layered materials has been obtained using sophisticated molecular dynamics simulations, [54][55][56][57][58] semi-empirical approaches, 59 and first-principles [50][51]53,[60][61][62][63][64][65][66] calculations. 67 Such simulations adopt either a phenomenological [68][69][70][71][72][73][74] approach such as the Prandtl In this paper we use the recently developed concept of the registry index (RI), 50,94 which gives a quantitative measure of the degree of commensurability between two lattices, to elucidate the observed interplay between interlayer registry and wearless sliding friction in layered materials.…”

Section: Fig 1: Commensurate (Panels (A) and (B)) And Incommensuratementioning

confidence: 99%

Interlayer commensurability and superlubricity in rigid layered materials

Hod

2012

Phys. Rev. B

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Superlubricity is a frictionless tribological state sometimes occurring in nanoscale material junctions. It is often associated with incommensurate surface lattice structures appearing at the interface. Here, by using the recently introduced registry index concept which quantifies the registry mismatch in layered materials, we prove the existence of a direct relation between interlayer commensurability and wearless friction in layered materials. We show that our simple and intuitive model is able to capture, down to fine details, the experimentally measured frictional behavior of a hexagonal graphene flake sliding on-top of the surface of graphite. We further predict that superlubricity is expected to occur in hexagonal boron nitride as well with tribological characteristics very similar to those observed for the graphitic system. The success of our method in predicting experimental results along with its exceptional computational efficiency opens the way for modeling large-scale material interfaces way beyond the reach of standard simulation techniques.

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“…We carried out molecular dynamics simulations in the framework of classical mechanics with standard force field [22], which includes van der Waals, bond stretch, bond angle bend, and torsional rotation terms. This methodology has been proven to be very effective for the study of dynamical properties of complex structures [23,24,25,26]. For all simulations the following convergence criteria were applied: maximum force of 0.005 kcal/mol/Å, root mean square (RMS) deviations of 0.001 kcal/mol/Å, energy differences of 0.0001 kcal/mol, maximum atomic displacement of 0.000 05Å, and RMS displacement of 0.000 01Å.…”

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confidence: 99%

Lock-and-key effect in the surface diffusion of large organic molecules probed by STM

et al. 2004

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Violet Lander (VL) (C108H104) is a large organic molecule that when deposited on Cu (110) exhibited lock-and-key like behavior (Otero et al., Nature Mater. 3, 779 (2004)). In this work we report on a detailed fully atomistic molecular dynamics study of this phenomenon. Our results show that it has its physical basis in the interplay of the molecular hydrogens and the Cu(110) atomic spacing, which is a direct consequence of an accidental commensurability between molecule and surface dimensions. This knowledge could be used to engineer new molecules capable of displaying lock-and-key behavior with new potential applications in nanotechology.PACS numbers: 61.46.+w, 68.37.Lp, With the advent of nanoscience and nanotechnology and the perspective of molecular electronics [1,2,3,4,5,6,7], significant theoretical and experimental efforts have been devoted to the study of the complex interactions involving organic molecular structures and metallic surfaces [8,9,10,11,12,13,14,15]. One essential aspect of these phenomena is to understand how these interactions alter the properties of both molecule and surface. Recent progress has been achieved through the use of UHV-STM (ultrahigh vacuum-scanning transmission microscopy) [10,16] that allowed the identification of important structural and dynamical features related to the behavior of molecular wires adsorved on metallic surfaces.One important family of molecular wires is the socalled "Lander molecules" (because of its resemblance to a Mars surface rover) [17]. These large organic molecules are composed of a rigid polyaromatic π central board and four spacers (legs) of up to eight 3,5-di-tert-butylphenyl σ-bonded to the central board (Fig. 1). These spacers generate a configuration where the phenyl groups are nearly perpendicular to the main board plane by steric crowding. When deposited onto a metallic surface, these conformations allow an electronic decoupling (π-bonded from the metallic surface) to occur. Also, the presence of the tert-butyl groups, which increases the board-surface distance, permits some rotation of the "legs" without significantly reducing this distance. When adsorbed on Cu(100) or Cu(110) surfaces, the Lander molecule can act as a template for selfaccomodating metal atoms at the step edges of the copper substrate, spontaneously generating metallic nanostructures dimensionally commensurable with the Lander

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Molecular dynamics simulations of C60 nanobearings

Cited by 55 publications

References 19 publications

Effect of temperature on kinetic nanofriction of a Brownian adparticle

Effect of temperature on kinetic nanofriction of a Brownian adparticle

Interlayer commensurability and superlubricity in rigid layered materials

Lock-and-key effect in the surface diffusion of large organic molecules probed by STM

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