Related papers: Adsorption of $^4$He on a single C$_{60}$
Diffusion Monte Carlo calculations on the adsorption of $^4$He in open-ended single walled (10,10) nanotubes are presented. We have found a first order phase transition separating a low density liquid phase in which all $^4$He atoms are…
We show, with both experiment and theory, that adsorption of $CO_2$ is sensitive to charge on a capturing model carbonaceous surface. In the experiment we dope superfluid helium droplets with $C_{60}$ and $CO_2$ and expose them to ionising…
We report results of diffusion Monte Carlo calculations for both $^4$He absorbed in a narrow single walled carbon nanotube (R = 3.42 \AA) and strictly one dimensional $^4$He. Inside the tube, the binding energy of liquid $^4$He is…
Low temperature structural and superfluid properties of $^4$He confined in cylindrical nanopores are theoretically investigated by means of first principle Quantum Monte Carlo (QMC) simulations. We vary the density of $^4$He inside the…
Adsorption of para-Hydrogen on the outer surface of a single fullerene is studied theoretically, by means of ground state Quantum Monte Carlo simulations. We compute energetics and radial density profiles of para-Hydrogen for various…
Path-integral Monte Carlo calculations have been performed to study the $^4$He adsorption on $\gamma$-graphyne, a planar network of benzene rings connected by acetylene bonds. Assuming the $^4$He-substrate interaction described by a…
We propose a model describing the interatomic interaction at the interface between fullerene $\mathrm{C}_{60}$ and aluminum. Using the density functional theory, we calculate the binding energy and the fullerene's position on the…
The kinetics of helium gas sorption by a C60 powder and subsequent desorption of the 4He impurity from the saturated powder has been investigated in the temperature interval T = 2-292 K. Evidence is obtained that supports the existence of…
We present numerical results obtained from Time-Dependent Density Functional calculations of the dynamics of liquid He-4 in different environments characterized by geometrical confinement. The time-dependent density profile and velocity…
The adsorption/desorption of ethene (C2H4), also commonly known as ethylene, on Fe3O4(001) was studied under ultrahigh vacuum conditions using temperature programmed desorption (TPD), scanning tunneling microscopy, x-ray photoelectron…
The thickness $W$ and the surface energy $\sigma_A$ at the free interface of superfluid $^4$He are studied. Results of calculations carried out by using density functionals for cylindrical and spherical systems are presented in a unified…
The thermodynamics of adsorption of light alkanes and alkenes (CH4, C2H6, C2H4, C3H8, and C3H6) in single-walled carbon nanotube bundles is studied by configurational-bias grand canonical Monte Carlo simulation. The bundles consist of…
We offer a new theoretical interpretation for the effect of enhanced electron density at $^7$Be nucleus encapsulated in fullerene C$_{60}$. Our {\it{ab initio}} Hartree-Fock calculations show that electron density at the $^7$Be nucleus in…
The structure of small mixed helium clusters doped with one calcium atom has been determined within the diffusion Monte Carlo framework. The results show that the calcium atom sits at the $^4$He-$^3$He interface. This is in agreement with…
We show that, at high densities, fully variational solutions of solid-like type can be obtained from a density functional formalism originally designed for liquid 4He. Motivated by this finding, we propose an extension of the method that…
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…
The behavior of a polyelectrolyte adsorbed on a charged substrate of high-dielectric constant is studied by both Monte-Carlo simulation and analytical methods. It is found that in a low enough ionic strength medium, the adsorption…
The characteristics of the four $^4$He atom cluster are investigated using the differential equations for Yakubovsky components. Binding energy, mean-square radius and density function are calculated for the ground state.The spatial…
We present the first low-temperature thermodynamic investigation of the controlled physisorption of He$^{4}$ gas in carbon single-wall nanotube (SWNT) samples. The vibrational specific heat measured between 100 mK and 6 K demonstrates an…
Since the $^4$He dimer supports only one weakly bound state with an average interatomic distance much larger than the van der Waals length and no deeply bound states, $^4$He$_N$ clusters with $N>2$ are a paradigmatic model system with which…