Related papers: Mg impurity in helium droplets
We review the use of the path integral Monte Carlo (PIMC) methodology to the study of finite-size quantum clusters, with particular emphasis on recent applications to pure and impurity-doped He clusters. We describe the principles of PIMC,…
We present a chemical composition analysis of 36 giant stars in mildly metal-poor globular cluster M5. In comparing the M5 results to those obtained in M4, a cluster previously considered to be a ``twin'' in age, metallicity and chemical…
Inverse nematic emulsions in which surfactant-coated water droplets are dispersed in a nematic host fluid have distinctive properties that set them apart from dispersions of two isotropic fluids or of nematic droplets in an isotropic fluid.…
The description of the properties of liquid Helium is a challenge for any microscopic many-body theory. In this context, we study the ground state and the excitation spectrum of one $^3$He impurity in liquid $^4$He at T=0 with the aim of…
Monte Carlo computer simulations of a quasi two dimensional (2D) dipolar fluid at low and intermediate densities indicate that the structure of the fluid is well described by an ideal mixture of self-assembling clusters. A detailed analysis…
We use first-principles methods to investigate the adsorption of Cu, Pb, Ag, and Mg onto a H-terminated Si surface. We show that Cu and Pb can adsorb strongly while Ag and Mg are fairly inert. In addition, two types of adsorption states are…
We have followed a "molecular" approach to study impurity effects in graphene. This is thought as the limiting case of an infinitely large cluster of benzene rings. Therefore, we study several carbon clusters, with increasing size, from…
In this work we first study the quantum diffusion in a volume of a crystalline solid at high interstitial concentrations when the effects of the short-range interactions between the diffusing particles are to be factors. Within the scope of…
By using the diffusion Monte Carlo method, we obtained the full phase diagram of $^3$He on top of graphite preplated with a solid layer of $^4$He. All the $^4$He atoms of the substrate were explicitly considered and allowed to move during…
Liquid-liquid phase transition of hydrogen is at the center of hydrogen phase diagram as a promising route towards emergent properties such as the Wigner-Huntington metallization, superconductivity, and superfluidity. Here we report a study…
We investigate mixed (50/50) clusters of parahydrogen and orthodeuterium at low temperature, by means of Quantum Monte Carlo simulations. Our results provide evidence of liquid-like behavior and partial isotopic separation in a cluster of…
The ground and excited state properties of small helium clusters, 4He_N, containing nanoscale (~3-10 Angstroms) planar aromatic molecules have been studied with quantum Monte Carlo methods. Ground state structures and energies are obtained…
Using a microscopic finite-cluster tight-binding model, we investigate the trend of the magnetic anisotropy energy as a function of the cluster size for an individual Mn impurity positioned in the vicinity of the (110) GaAs surface,We…
We consider a simple model of maghemite nanoparticles and study their magnetic properties using Monte Carlo methods. The particles have a spherical geometry with diameters ranging from 3 nm to 8 nm. The interior of the particles consists of…
The analytical solutions of the equations describing impurity diffusion due to migration of nonequilibrium impurity interstitials were obtained for the impurity redistribution during ion implantation at elevated temperatures and for…
An analogue to Raoult's law is determined for the case of a 3He-4He mixture adsorbed in the interstitial channels of a bundle of carbon nanotubes. Unlike the case of He mixtures in other environments, the ratio of the partial pressures of…
In several settings of physics and chemistry one has to deal with molecules interacting with some kind of an external environment, be it a gas, a solution, or a crystal surface. Understanding molecular processes in the presence of such a…
We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is…
By means of density functional theory we have undertaken a structural, electronic and magnetic survey of the adsorption of the Fe_xPt_y(x,y=<4) clusters on MgO (001) surface under the generalized gradient approximation. We have tested…
We use the grand canonical Monte Carlo method to study the nature of wetting transitions on a variety of heterogeneous surfaces. The model system we explore, Ne adsorption on Mg, is one for which a prewetting transition has been found in…