相关论文: Phase diagram of H2 adsorbed on graphene
We report diffusion Monte Carlo calculations on the phase diagrams of para-H2 and ortho-D2 adsorbed on top of a first layer of the same substances on graphene. We found that the ground state of the second layer is a triangular…
The low temperature phase diagram of $^4$He adsorbed on a single graphene sheet is studied by computer simulation of a system comprising nearly thousand helium atoms. In the first layer, two commensurate solid phases are observed, with…
Using a diffusion Monte Carlo (DMC) technique, we calculated the phase diagram of 3He adsorbed on a first solid layer of a molecular hydrogen isotope (H2,HD and D2) on top of graphite. The results are qualitatively similar in all cases: a…
The phase diagram at zero temperature of $^4$He adsorbed on an helium incommensurate triangular solid on top of a single graphene sheet has been obtained using the diffusion Monte Carlo method. We have found that, in accordance with…
The phase diagram of the first layer of $^4$He adsorbed on a single graphene sheet has been calculated by a series of diffusion Monte Carlo calculations including corrugation effects. As the number of C-He interactions is reduced with…
We study the low temperature properties of a single layer of parahydrogen adsorbed on graphene, by means of Quantum Monte Carlo simulations. The computed phase diagram is very similar to that of helium on the same substrate, featuring…
A quantum Monte Carlo approach, considering all the corrugation effects, was used to calculate the complete phase diagram of the second $^3$He layer adsorbed on graphite. We found that a first-layer triangular solid was in equilibrium with…
The influence of attractive boron impurities, embedded on a graphene sheet, on the phase diagrams of $^4$He and H$_2$ adsorbed on top was studied using the diffusion Monte Carlo method. The doping of graphene was made by distributing the…
Using a diffusion Monte Carlo (DMC) technique, we calculated the phase diagrams of $^4$He and H$_2$ adsorbed on a single (5,5) carbon nanotube, one of the narrowest that can be obtained experimentally. For a single monolayer, when the…
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 present results of a theoretical study of 4He films adsorbed on graphite, based on the continuous space worm algorithm. In the first layer, we find a domain-wall phase and a (7/16) registered structure between the commensurate (1/3) and…
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…
We determined the zero-temperature phase diagram of D$_2$ physisorbed on graphane using the diffusion Monte Carlo method. The substrate used was C-graphane, an allotropic form of the compound that has been experimentally obtained through…
Using quantum Monte Carlo we have studied the superfluid density of the first layer of $^4$He and H$_2$ adsorbed on graphene and graphite. Our main focus has been on the equilibrium ground state of the system, which corresponds to a…
Recent heat-capacity experiments show quite unambiguously the existence of a liquid $^3$He phase adsorbed on graphite. This liquid is stable at an extremely low density, possibly one of the lowest found in Nature. Previous theoretical…
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable…
Using realistic helium-helium and helium-graphite interactions and the path integral Monte Carlo method, we are able to identify the gas, superfluid liquid, commensurate-solid, and incommensurate-solid phases, and the coexistence regions…
We calculated the phase diagram of the second layer of $para$-H$_2$ adsorbed on graphite using quantum Monte Carlo methods. The second layer shows an incommensurate triangular crystal structure. By using a symmetric wave function, that…
We investigate the first layer of helium adsorbed on graphite with path-integral Monte Carlo, examining the role of substrate corrugations on the phase diagram. When no corrugations are present, the equilibrium state of the system is a…
Adsorption of para-Hydrogen on the surface of graphite pre-plated with a single layer of atomic krypton is studied thoretically by means of Path Integral Ground State Monte Carlo simulations. We compute energetics and density profiles of…