Related papers: Melting of graphene clusters
Theoretical study of graphite (graphene) edge is done. The most stable edge orientation is calculated to be a zigzag [110] edge. Possible applications of the result to the formation of different graphitic structures are discussed.
We present a phenomenological force-constant model developed for the description of lattice dynamics of sp2 hybridized carbon networks. Within this model approach, we introduce a new set of parameters to calculate the phonon dispersion of…
The NMR relaxation rate and the static spin susceptibility in graphene are studied within a tight-binding description. At half filling, the NMR relaxation rate follows a power law as $T^2$ on the particle-hole symmetric side, while with a…
We use suspended graphene electromechanical resonators to study the variation of resonant frequency as a function of temperature. Measuring the change in frequency resulting from a change in tension, from 300 K to 30 K, allows us to extract…
Two experimental studies reported the spontaneous formation of amorphous and crystalline structures of C60 intercalated between graphene and a substrate. They observed interesting phenomena ranging from reaction between C60 molecules under…
In spite of years of intense research, graphene continues to produce surprising results. Recently, it was experimentally observed that under certain conditions graphene can self-drive its tearing and peeling from substrates. This process…
Hydrogen bond patterns, proton ordering, and phase transitions of monolayer ice in two-dimensional hydrophobic confinement are fundamentally different from those found for bulk ice. To investigate the behavior of quasi-2D ice, we perform…
We developed a combined atomistic-continuum hierarchical multiscale approach to explore the effective thermal conductivity of graphene laminates. To this aim, we first performed molecular dynamics simulations in order to study the heat…
We construct a three-color Potts-like model for the graphene zigzag edge reconstructed with Stone-Wales carbon rings, in order to study its thermal equilibrium properties. We consider two cases which have different ground-states: the edge…
The melting of Al clusters in the size range 49 <= N <= 62 has been studied using two model interatomic potentials. The results for the two models are significantly different. The glue potential exhibits a smooth relatively featureless heat…
Investigation of melting line of graphite and liquid carbon has long history. However, up to now there are still numerous controversies in the field, for instance, the melting temperatures obtained in different experiments are in very bad…
Thermal fluctuations of single layer hydrogenated graphene (graphane) are investigated using large scale atomistic simulations. By analyzing the mean square value of the height fluctuations $<h^2>$ and the height-height correlation function…
The understanding of the structural and thermal properties of membranes, low-dimensional flexible systems in a space of higher dimension, is pursued in many fields from string theory to chemistry and biology. The case of a two-dimensional…
Using Monte Carlo simulations, we investigate the possibility of an orientational melting transition within a "rope" of (10,10) carbon nanotubes. When twisting nanotubes bundle up during the synthesis, orientational dislocations or twistons…
The thermo-mechanical coupling mechanism of graphene fracture under thermal gradients possesses rich applications whereas is hard to study due to its coupled non-equilibrium nature. We employ non-equilibrium molecular dynamics to study the…
We demonstrate cooling of the center of mass motion of charged graphene nanoplatelets levitated in a quadrupole ion trap in high vacuum down to temperatures of 20 K. Parametric feedback based on optical measurements of particle motion was…
The phonon thermal contribution to the melting temperature of nano-particles is inspected. Unlike in periodic boundary condition, under a general boundary condition the integration volume of low energy phonon for a nano-particle is more…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
X-ray photoelectron spectroscopy (XPS) combined with first principles modeling is a powerful tool for determining the chemical composition and electronic structure of novel materials. Of these, graphene is an especially important model…
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…