Related papers: Melting of graphene clusters
We carried out density functional calculation to study Co$_{13}$ clusters on graphene. We deposit several free isomers in different disposition respect to hexagonal lattice nodes, studying even the $hcp$ $2d$ isomer recently obtained as the…
We investigate the spin-dependent thermoelectric effect of graphene flakes with magnetic edges in the ballistic regime. Employing static, respectively, dynamic mean-field theory we first show that magnetism appears at the zigzag edges for a…
Mechanical exfoliation of a graphite surface with an adhesive nanoasperity is studied under different temperatures ranging from 298 K to 2 K using classical molecular dynamics. Two types of the interlayer interaction are investigated. For a…
By using the density functional theory (DFT) combined with the molecular dynamics (MD) simulations, structural and electronic properties of mono-vacancy (MV) defect in M\"obius strip formed from graphene are investigated. Two kinds of MV…
The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of Density Functional Theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically -- the clusters having…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
Ionization threshold energies of Al$_n$ (n=32-95) nanoclusters are determined by laser ionization of free neutral metal clusters thermalized to several temperatures in the range from 65 K to 230 K. The photoion yield curves of cold clusters…
Temperature constraints are highly desirable in the experimental setup when seeking the synthesis of new carbon structures. Fluctuations of the Dirac field result in temperature-dependent corrections to the Helfrich-Canham formulation,…
We study the coalescence of nanoscale metal clusters in an inert-gas atmosphere using constant-energy molecular dynamics. The coalescence proceeds via atomic diffusion with the release of surface energy raising the temperature. If the…
In this paper, heat flux in graphene nano ribbons has been studied by using molecular dynamics simulations. It is found that the heat flux runs preferentially along the direction of decreasing width, which demonstrates significant thermal…
In this work, electrically and thermally conductive poly (butylene terephthalate) nanocomposites were prepared by in-situ ring-opening polymerization of cyclic butylene terephthalate (CBT) in presence of a tin-based catalyst. One type of…
We study thermal transport in folded graphene nanoribbons using molecular dynamics simulations and the non-equilibrium Green's function method. It is found that the thermal conductivity of flat graphene nanoribbons can be modulated by…
Crystalline sheets (e.g., graphene and transition metal dichalcogenides) liberated from a substrate are a paradigm for materials at criticality because flexural phonons can fluctuate into the third dimension. Although studies of static…
Nanographene-based magnetism at interfaces offers an avenue to designer quantum materials towards novel phases of matter and atomic-scale applications. Key to spintronics applications at the nanoscale is bistable spin-crossover which…
We propose two coupled electron-hole sheets of few-layer graphene as a new nanostructure to observe superfluidity at enhanced densities and enhanced transition temperatures. For ABC stacked few-layer graphene we show that the strongly…
The integer quantum Hall states at fillings $\nu = 0$ and $|\nu| = 1$ in monolayer graphene have drawn much attention as they are generated by electron-electron interactions. Here we explore aspects of the $\nu = 0$ and $|\nu| = 1$ quantum…
The nanofriction of Xe monolayers deposited on graphene was explored with a quartz crystal microbalance (QCM) at temperatures between 25 and 50 K. Graphene was grown by chemical vapor deposition and transferred to the QCM electrodes with a…
We use density functional theory to determine the equilibrium shape of graphene flakes, through the calculation of the edge orientation dependence of the edge energy and edge stress of graphene nanoribbons. The edge energy is a nearly…
Plasma surface modification was used to fabricate graphene on the top of insulating diamond-like carbon films. It is shown that by a combination of pulsed argon plasma treatment and thermal annealing at 350\degreeC is possible to achieve…
Graphene is a quantum spin Hall insulator with a 45 $\mu$eV wide non-trivial topological gap induced by the intrinsic spin-orbit coupling. Even though this zero-field spin splitting is weak, it makes graphene an attractive candidate for…