Ab initio refining of quasibreathers in graphane

Chechin, G. M.; Lobzenko, Ivan

doi:10.22226/2410-3535-2014-4-226-229

Cited by 12 publications

(9 citation statements)

References 19 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Why in this form? The point is that we found accidentally quasi-breathers of the type (9), and only after that we began to study the static structure in the neighbourhood of which these dynamical objects can exist.…”

Section: Discrete Breathers Of New Typementioning

confidence: 99%

Discrete breathers of new type in monoatomic chains

Chechin¹,

Lapina²

2018

LoM

View full text Add to dashboard Cite

In strained monoatomic chains with Lennard-Jones interactions, we revealed a stable static nonhomogeneous structure appearing as a result of a certain phase transition. Positions of individual particles in this structure form an exact arithmetic progression whose difference depends on the value of the strain. For N-particle chain, this structure is characterized by one long and N-1 short interatomic distances (bonds). In the vicinity of the static structure, we found discrete breathers of new type which essentially differ from the traditional breathers in the form of Sievers-Takeno and Page modes. It is well known that these modes possess some staggered structures and demonstrate exponential decay of the particle amplitudes from the core to their tails. In contrast to such properties, our breathers are characterised by smooth decay and amplitudes of the particles form approximately a decreasing arithmetic progression. Core of these breathers is located on two particles with long bond in static structure. Our breathers demonstrate soft type of nonlinearity (the frequency decreases with increasing of amplitudes) and they are stable dynamical objects for amplitudes up to 20%-30% of interparticle distance of the strained equidistant chain. For infinitely small amplitudes these breathers tend to the above described static nonhomogeneous structure. We studied dependence of their properties on amplitude, strain and the number of particles in the chain. There exist a reason to suppose that the above static and dynamical structures can exist in real monoatomic chains consisting of carbon, boron, and other atoms.В растянутых одноатомных цепочках с взаимодействиями Леннарда-Джонса мы обнаружили устойчивую неоднородную статическую структуру, возникающую в результате некоторого фазового перехода. Положения отдельных частиц в этой структуре образуют точную арифметическую прогрессию, разность которой зависит от величины растяжения. Для Nчастичной цепочки эта структура характеризуется одним длинным и N-1 короткими межатомными расстояниями (связями). Вблизи найденной статической структуры мы обнаружили дискретные бризеры нового типа, которые существенно отличаются от традиционных бризеров в форме мод Сиверса-Такено и Пейджа. Хорошо известно, что эти моды обладают некоторыми ступенчатыми структурами и демонстрируют экспоненциальное убывание амплитуд частиц от их ядра к хвостам. В отличие от этих свойств, наши бризеры характеризуются плавным профилем, а амплитуды частиц приближенно образуют убывающую арифметическую прогрессию. Ядро этих бризеров расположено на двух частицах с длинной связью в статической структуре. Наши бризеры демонстрируют мягкий тип нелинейности (частота уменьшается с увеличением амплитуды) и являются стабильными динамическими объектами для амплитуд вплоть до 20% -30% от межчастичного расстояния растянутой эквидистантной цепочки. Для бесконечно малых амплитуд эти бризеры стремятся к описанной выше статической неоднородной структуре. Нами была изучена зависимость их свойств от амплитуды, деформации и количества ч...

show abstract

Section: Discrete Breathers Of New Typementioning

confidence: 99%

Discrete breathers of new type in monoatomic chains

Chechin¹,

Lapina²

2018

LoM

View full text Add to dashboard Cite

show abstract

“…In the last decade, discrete breathers in different crystals were studied in numerous works, including experimental investigations [4][5][6][7][8][9][10][11] and theoretical studies performed using ab initio approaches [12][13][14] and the molecular dynamics method . In particular, discrete breathers were studied in model crystals [15,16], in alkali-halide crystals [8,[17][18][19], in pure metals [7,[20][21][22], in ordered alloys [23][24][25][26][27][28][29], in covalent germanium and silicon crystals [30], and in carbon and hydrocarbon nanomaterials [12][13][14][31][32][33][34][35][36][37]. The further search for possible types of discrete breathers in different crystals is a topical and interesting problem, the solution of which will make it possible to answer the question about the role of the discrete breathers in the formation of the physical and mechanical properties of crystals.…”

mentioning

confidence: 99%

Highly symmetric discrete breather in a two-dimensional Morse crystal

et al. 2016

View full text Add to dashboard Cite

It has been shown recently that a moving discrete breathers localized in one close-packed atomic row can be excited in a two-dimensional monoatomic crystal with Morse interaction. In this work, a motionless discrete breathers having the threefold symmetry axis has been excited in the same crystal. The initial conditions for the excitation of such discrete breathers are set by the superposition of a bell-shaped function on a planar nonlinear phonon mode with the wave vector lying at the edge of the Brillouin zone. In addition, the displacement of the centers of atomic oscillations from the center of the discrete breathers owing to the asymmetry of the Morse potential is taken into account. The results obtained make it possible to approach the search for highly symmetric discrete breathers in three-dimensional crystals.

show abstract

“…During the last decade a great amount of numerical investigations on DB using molecular dynamics (MD) method and density function theory (DFT) in the models of different materials e.g. metals, ionic crystals, graphene and graphane, carbon nanotubes and other materials has been made [1][2][3][4][5][6]. In the review [7] the results on gap DBs in two-and three-dimensional crystals have been summarized.…”

Section: The 1d Hirota Lattice Modelmentioning

confidence: 99%

The superlattices of discrete breathers in the model of the 1D crystal

Laptev¹

2016

LoM

View full text Add to dashboard Cite

The dynamics of the discrete breather superlattices in the model of the 1D anharmonic Hirota lattice is considered. The analogues of the discrete breather for the finite-size system with periodic boundary conditions are presented. For the analogue of the discrete breather for the finite-size system the stability and the effect of dissipation on the dynamics are discussed. Using the exact solutions of the Hirota lattice equation in the form of discrete breather superlattices the asymptotic interaction energy between two breathers is investigated. It is shown that for the considered parameters of the solutions discrete breathers in the superlattice of type I repel, while in the superlattice of type II attract each other.

show abstract

Ab initio refining of quasibreathers in graphane

Abstract: A method for refining the profile of quasibreathers in the space of all initial atoms displacements is developed in the framework of the density functional theory. The method is exemplified by the procedure of constructing the discrete breathers in graphane.

Cited by 12 publications

References 19 publications

Discrete breathers of new type in monoatomic chains

Discrete breathers of new type in monoatomic chains

Highly symmetric discrete breather in a two-dimensional Morse crystal

The superlattices of discrete breathers in the model of the 1D crystal

Contact Info

Product

Resources

About