Related papers: Anisotropic Compression in Dimer C60 Fullerene Sol…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
We study the bending of rectangular atomic monolayers along different directions from first principles. Specifically, choosing the phosphorene, GeS, TiS$_3$, and As$_2$S$_3$ monolayers as representative examples, we perform Kohn-Sham…
Silicene, a two-dimensional (2D) allotrope of silicon, has attracted significant interest for its electronic and mechanical properties, alongside its compatibility with various substrates. In this study, we investigate the structural and…
We observe, with angle-resolved photoemission, a dramatic change in the electronic structure of two C60 monolayers, deposited respectively on Ag (111) and (100) substrates, and similarly doped with potassium to half-filling of the C60…
We studied the effects of high-pressure on the crystalline structure of bulk and nanocrystalline scheelite-type PbMoO4. We found that in both cases the compressibility of the materials is highly non-isotropic, being the c-axis the most…
First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…
Buckminsterfullerene, C$_{60}$, has not only a beautiful truncated icosahedral (soccerball) shape, but simple H\"uckel calculations predict a three-fold degenerate lowest unoccupied molecular orbital (LUMO) which can accomodate up to six…
Correctness of the model representing the fullerene shell C60 as a conducting sphere has been analyzed. The static and dynamical polarizabilities of the molecule C60 have been calculated on the basis of experimental data on the…
We study the motion of C60 fullerene molecules (buckyballs) and short-length carbon nanotubes on graphene nanoribbons. We demonstrate that the nanoribbon edge creates an effective potential that keeps the carbon structures on the surface.…
A set of thin film Mn$_x$Si$_{1-x}$ alloy samples with different manganese concentration x = 0.44 - 0.63 grown by the pulsed laser deposition (PLD) method onto the Al$_2$O$_3$(0001) substrate was investigated in the temperature range 4 -…
We use an atom-atom potential between carbon atoms to obtain an interaction potential between nanotubes (assumed rigid), thereby calculating the cohesive energy of a bunch of nanotubes in hexagonal two dimensional packing. The model…
The collective diffusion of dense fluids in spatial confinement was studied by combining high-energy (21 keV) x-ray photon correlation spectroscopy and small-angle x-ray scattering from colloid-filled microfluidic channels. We found the…
The progressive instability behaviour of compressed dry-stone rectangular pillars loaded with an eccentric load is assessed experimentally and compared with the theory. Photoelastic compression tests were designed and executed on…
A discrete model for the sintering of polydisperse, inhomogeneous arrays of cylinders is presented with empirical contact force-laws, taking into account plastic deformations, cohesion, temperature dependence (melting), and long-time…
Two dimensional allotropes of group IV substrates including silicene, germanene and stanene have recently attracted considerable attention in nanodevice fabrication industry. These materials involving the buckled structure have been…
An experimental and theoretical study of the structural properties of monoclinic bismuth oxide (alfa-Bi2O3) under high pressures is here reported. Both synthetic and mineral bismite powder samples have been compressed up to 45 GPa and their…
Li4C60, one of the best representatives of lithium intercalated fullerides, features a novel type of 2D polymerization. Extensive investigations, including laboratory x-ray and synchrotron radiation diffraction, 13C NMR, MAS and Raman…
Recently a novel two-dimensional (2D) C$_{60}$ based crystal called quasi-hexagonal-phase fullerene (QHPF) has been fabricated and demonstrated to be a promising candidate for 2D electronic devices [Hou et al. Nature 606, 507-510 (2022)].…
We report a study on the pressure response of the anisotropy energy of hollow and solid maghemite nanoparticles. The differences between the maghemite samples are understood in terms of size, magnetic anisotropy and shape of the particles.…
The results on the lattice instability, invoked by applying a negative pressure on pure C60 solid, are described. The results of such a calculation are used to correlate the experimentally achieved results on the superconducting transition…