Related papers: Anisotropic Compression in Dimer C60 Fullerene Sol…
We study the behavior of the C60 molecule under very high internal and external pressure using Tersoff potential. As a result, we calculate the critical internal and external pressures leading to its instability. We also calculate…
The stability of Ne@C$_{60}$ and He@C$_{60}$ is discussed in the context of a spherical model where the carbon atoms are smeared out into a uniform shell. The electronic properties of the sixty $\pi$ electrons together with those of the…
Surface adsorption of C$_{60}$ affects its chemical and electronic properties. Numerous studies have reported observation of bright and dark fullerenes on metal surfaces that suggest extensive surface reconstruction, however, the…
We extend the Su-Schrieffer-Heeger model of polyacetylene to C_{60} and C_{70} molecules, and solve numerically. The calculations of the undoped systems agree well with the known results. When the system (C_{60} or C_{70}) is doped with one…
Newly fabricated monolayer phosphorene and its few-layer structures are expected to be promising for electronic and optical applications because of their finite direct band gaps and sizable but anisotropic electronic mobility. By…
Band theory predicts both K3C60 and K4C60 to be metals; various experimental probes show that while K3C60 is indeed metallic, K4C60 appears to be insulating. The standard view of this apparent failure of the single-particle picture is that…
Alkali-doped fullerides A3C60 (A=K, Rb, Cs) are surprising materials where conventional phonon-mediated superconductivity and unconventional Mott physics meet, leading to a remarkable phase diagram as a function of the volume per C60…
The mechanical behavior of closed-cell foams in compression is analyzed by means of the finite element simulation of a representative volume element of the microstructure. The digital model of the foam includes the most relevant details of…
Experimental data from axially symmetric compression test at constant mean pressure p on Hostun sand from Bouvard experiments are used to study the validity of an "isotropic" modelling as a function of the density .The isotropic assumption…
While isotropic in-plane swelling problems for thin elastic sheets have been studied extensively in recent years, many shape-programmable materials, including nematic solids and 3D-printed structures, are anisotropic, as are most industrial…
We report the results of a high-resolution synchrotron X-ray powder diffraction study of polymerised CsC$_{60}$ in the temperature range 4 to 40 K. Its crystal structure is monoclinic (space group I2/m), isostructural with RbC$_{60}$. Below…
Using the first-principles calculations based on density functional theory, we systematically investigate the strain-engineering (tensile and compressive strain) electronic, mechanical and transport properties of monolayer penta-SiC$_2$. By…
Randomly textured polycrystalline materials of constituents with highly anisotropic nature of grains can be considered globally isotropic. In order to determine the isotropic properties, like elasticity or conductivity, we propose a theory…
We use micro-Raman spectroscopy to study strain profiles in graphene monolayers suspended over SiN membranes micropatterned with holes of non-circular geometry. We show that a uniform differential pressure load $\Delta P$ over elliptical…
Nonequilibrium molecular dynamics simulations are used to study the deformation behavior of disperse polymer melts by tracking test chains of length N = Mw, the weight average molecular weight, in melts of varying dispersity. At high strain…
Single crystals of C$_{60}$ saturated with molecular hydrogen and nitrogen were studied using the spectral-luminescent method of registration in the quantum counting mode at a low temperature of 20 K. Previously, it was found that the…
Structural and mechanical properties of amorphous and nanocomposite carbon are investigated using tight-binding molecular dynamics and Monte Carlo simulations. In the case of amorphous carbon, we show that the variation of sp^3 fraction as…
It is believed that nanostructuring is an effective way to achieve excellent thermoelectric performance. In the work, by combining the first-principles calculations and semiclassical Boltzmann transport theory, we investigate the…
The viscous Gilbert damping parameter governing magnetization dynamics is of primary importance for various spintronics applications. Although, the damping constant is believed to be anisotropic by theories. It is commonly treated as a…
Molecular junctions are a versatile test bed for investigating thermoelectricity on the nanoscale1-10 and contribute to the design of new cost-effective environmentally-friendly organic thermoelectric materials11. It has been suggested that…