Discrete breathers in graphane in thermal equilibrium

Baimova, Julia A.; Мурзаев, Р. Т.; Rudskoy, A. I.

doi:10.1016/j.physleta.2017.07.027

Cited by 25 publications

(7 citation statements)

References 57 publications

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“…The (semi-)empirical approaches include Stillinger-and Weber-type models (Stillinger and Weber 1985;Marks 2000), empirical bond order potentials (Brenner et al 2002;Los et al 2005;van Duin et al 2001;Tersoff 1986), and higher-order, so-called analytical bond order potentials (Pettifor and Oleinik 2000;Murdick et al 2006;Gibson et al 2010;Stuart et al 2000), were employed for simulations. All of these potentials were successfully used for the investigation of various carbon and hydrocarbon systems (Baimova et al 2017;Lisovenko et al 2017;Krylova et al 2016;Bai et al 2017;Pedrielli et al 2017;Zhan et al 2016), while the determination of a potential for the Ni-C interaction is a challenging and nontrivial task.…”

Section: Introductionmentioning

confidence: 99%

Nickel nanoparticles inside carbon nanostructures: atomistic simulation

Safina

Baimova

Mulyukov

2019

Mech Adv Mater Mod Process

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Ni nanoparticle on a graphene substrate, inside the fullerene and carbon nanotube was studied by molecular dynamics simulation technique. Morse interatomic potential have been used for Ni-Ni and Ni-C interactions, and AIREBO potential has been used for CC interaction. The pairwise Morse potential was chosen for the description of the Ni-C interaction because of its simplicity. It is shown that Morse potential can satisfactory reproduce the properties of graphene-nickel system. The effect of boundary conditions on the interaction of Ni nanoparticle and graphene sheet are investigated. It is shown, that if the edges of graphene plane are set to be free, coverage of Ni nanoparticle by graphene or just crumpling of graphene is observed depending on the size of nanoparticle. It is found, that Ni nanoparticle tend to attach to the carbon surface-graphene plane or the shell of fullerene and nanotube. Moreover, Ni nanoparticle induce the deformation of the surface of carbon polymorph. The obtained results are potentially important for understanding of the fabrication of metal-carbon composites and interaction between graphene and metal nanoparticles in such a system.

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Section: Introductionmentioning

confidence: 99%

Nickel nanoparticles inside carbon nanostructures: atomistic simulation

Safina

Baimova

Mulyukov

2019

Mech Adv Mater Mod Process

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“…В рабо-тах [12][13][14] была показана возможность существования дискретных бризеров с частотами вблизи правого края второй щели [1544, 2932] cm −1 (сильнолокализованных высокоамплитудных продольных колебаний валентных связей C−H). Наличие в другой (низкочастотной) ще-ли спектра дисперсионных кривых краевых фононов позволяет предположить возможность существования у нанолент графана также низкочастотных щелевых бризе-ров -локализованных вдоль и поперек наноленты крае-вых колебаний (локализованных нелинейных колебаний граничных шестиугольников валентных связей C−C).…”

Section: заключениеunclassified

Краевые Колебания Нанолент Графана

Савин¹

2018

Физика Твердого Тела

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Using the COMPASS force field, natural linear vibrations of graphane (graphene hydrogenated on both sides) nanoribbons are simulated. The frequency spectrum of a graphane sheet consists of three continuous intervals (low-frequency, mid-frequency, and narrow high-frequency) and two gaps between them. The construction of dispersion curves for nanoribbons with a zigzag and chair structure of the edges show that the frequencies of edge vibrations (edge phonons) can be present in the gaps of the frequency spectrum. In the first type of nanoribbons, two dispersion curves are in the low-frequency gap of the spectrum and four dispersion curves in the second gap. These curves correspond to phonons moving only along the nanoribbon edges (the mean depth of their penetration toward the nanoribbon center does not exceed 0.15 nm).

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“…This part of the AIREBO potential is used to describe the pairwise Van der Waals interatomic forces between the structural elements (fullerenes). This potential is based on the well-known Tertsoff potential, and have been actively used to study carbon structures and widely used to study various carbon structures and their properties [47][48][49][50][51][52][53]. Equations of motion of atoms were integrated according to the Verle method of the fourth order of accuracy with an integration step of 0.2 fs.…”

Section: Simulation Detailsmentioning

confidence: 99%

Mechanical properties of fullerite of various composition

Rysaeva

2017

J. Phys.: Conf. Ser.

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Abstract. Molecular dynamics simulation is used to study the structures of fullerite of various composition as well as their mechanical properties. Fullerites based on fullerene C 60 with simple cubic and face-centered packing, fullerene-like molecule C 48 and fullerene C 240 with simple cubic packing are studied. Compliance and stiffness coefficients are calculated for fullerites C 60 and C 48 . For fullerite C 240 , C 60 , and C 48 , deformation behavior under the effect of hydrostatic compression is also investigated. It is shown that the fullerenes in the fullerite remain almost spherical up to high values of compressive strain, as a result of which the fullerite is an elastic medium up to densities of 2.5 g/cm 3 . The increasing stiffness and strength under an applied compression is found for all the considered fullerites.

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Discrete breathers in graphane in thermal equilibrium

Cited by 25 publications

References 57 publications

Nickel nanoparticles inside carbon nanostructures: atomistic simulation

Nickel nanoparticles inside carbon nanostructures: atomistic simulation

Краевые Колебания Нанолент Графана

Mechanical properties of fullerite of various composition

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