相关论文: Rolling up of graphite sheet: Energetics of shell …
Sodium atoms and clusters (N<5) on graphite (0001) are studied using density functional theory, pseudopotentials and periodic boundary conditions. A single Na atom is observed to bind at a hollow site 2.45 A above the surface with an…
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.
Carbon clusters have been generated by a novel technique of energetic heavy ion bombardment of amorphous graphite. The evolution of clusters and their subsequent fragmentation under continuing ion bombardment is revealed by detecting…
The interaction energy between a water molecule and graphitic structured clusters terminated by hydrogen atoms is analyzed by ab initio methods and decomposed into electrostatic, induction, Pauli repulsion, and correlation energy…
We have studied the structure and free energy landscape of a semi-flexible lattice-polymer in the presence of a surface. At low temperatures coexistence of two-dimensional integer-folded crystals is observed. As the temperature is increased…
A study has been conducted into the mechanisms of evolution of clusters and their subsequent fragmentation under energetic heavy ion bombardment of amorphous graphite. The evolving clusters and their subsequent fragmentation under…
We generalize the small scale dynamics of the universe by taking into account models with an equation of state which evolves with time, and provide a complete formulation of the cluster virialization attempting to address the nonlinear…
Structure and stability of 3 nm size Ag$_{887}$, Au$_{887}$ and Ti$_{787}$ clusters deposited on graphite under soft-landing conditions ($\sim 10^{-3}- 10^0$ eV per atom) are studied by means of molecular dynamics simulations. Parameters…
By combining Monte Carlo simulations and analytical models, we demonstrate and explain how the gas-to-liquid phase transition of colloidal systems confined to a spherical surface depends on the curvature and size of the surface, and on the…
A common approach to study nucleation rates is the estimation of free-energy barriers. This usually requires knowledge about the shape of the forming droplet, a task that becomes notoriously difficult in macromolecular setups starting with…
For a system consisting of active soft spheres in three dimensions, we study the transition from a fluid where overlaps between particles can only occur for a short time after a collision to a state where clusters of overlapping particles…
We experimentally investigate the dynamics of a sphere rolling up a granular slope. During the rolling-up motion, the sphere experiences slipping and penetration (groove formation) on the surface of the granular layer. The former relates to…
An anomalous large level shift is newly found to correct the one-electron spectrum of a closed-shell carbon nanocluster, for example, the spectrum which was described within the model of a thin quantum well rolled into a sphere. As a result…
Energetically the single sheet of graphite (graphene) is more stable than the nanotube. The energy difference between the two systems can be directly related to the strain energy involved in rolling up the graphene sheet to form the…
The configuration of graphene (GE) sheet conforming to the spherical surface substrate is studied through theoretical model and molecular simulations. Two basic configurations are observed: fully conformation and wrinkling. The final…
We investigate the formation of cluster crystals with multiply occupied lattice sites on a spherical surface in systems of ultra-soft particles interacting via repulsive, bounded pair potentials. Not all interactions of this kind lead to…
The structure of finite self-assembling systems depends sensitively on the number of constituent building blocks. Recently, it was demonstrated that hard sphere-like colloidal particles show a magic number effect when confined in spherical…
Using low-energy electron microscopy, we image in real time the intercalation of a cobalt monolayer between graphene and the (111) surface of iridium. Our measurements reveal that the edges of a graphene flake represent an energy barrier to…
We investigate the folding transition of a single diblock copolymer consisting of a semiflexible and a flexible block. We obtain a {\it Saturn-shaped} core-shell conformation in the folded state, in which the flexible block forms a core and…
We present a computational study of sliding between gold clusters and a highly oriented pyrolytic graphite substrate, a material system that exhibits ultra-low friction due to structural lubricity. By means of molecular dynamics, it is…