Related papers: Quantum effects in structural and elastic properti…
Path-integral molecular dynamics (PIMD) simulations have been carried out to study the influence of quantum dynamics of carbon atoms on the properties of a single graphene layer. Finite-temperature properties were analyzed in the range from…
Graphene bilayers display peculiar electronic and mechanical characteristics associated to their two-dimensional character and relative disposition of the sheets. Here we study nuclear quantum effects in graphene bilayers by using…
Finite-temperature properties of graphene monolayers under tensile stress have been studied by path-integral molecular dynamics (PIMD) simulations. This method allows one to consider the quantization of vibrational modes in these…
Isotopic effects are relevant to understand several properties of solids, and have been thoroughly analyzed along the years. These effects may depend on the dimensionality of the considered solid. Here we assess their magnitude for…
Graphene has become in last decades a paradigmatic example of two-dimensional and so-called van-der-Waals layered materials, showing large anisotropy in their physical properties. Here we study the elastic properties and mechanical…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
Graphane is a quasi-two-dimensional material consisting of a single layer of fully hydrogenated graphene, with a C:H ratio of 1. We study nuclear quantum effects in the so-called chair-graphane by using path-integral molecular dynamics…
Silicon carbide, a semiconducting material, has gained importance in the fields of ceramics, electronics, and renewable energy due to its remarkable hardness and resistance. In this study, we delve into the impact of nuclear quantum motion,…
Thermal properties of graphene monolayers are studied by path-integral molecular dynamics (PIMD) simulations, which take into account the quantization of vibrational modes in the crystalline membrane, and allow one to consider anharmonic…
Molecular hydrogen in the bulk of graphite has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of H_2 molecules adsorbed between graphite layers were analyzed in the temperature range from 300 to…
Two-dimensional (2D) silicon carbide is an emergent direct band-gap semiconductor, recently synthesized, with potential applications in electronic devices and optoelectronics. Here, we study nuclear quantum effects in this 2D material by…
The conductance through a quantum point contact created by a sharp and hard metal tip on the graphite surface has features which to our knowledge have not been encountered so far in metal contacts or in nanowires. In this paper we first…
Thermal properties of graphene display peculiar characteristics associated to the two-dimensional nature of this crystalline membrane. These properties can be changed and tuned in the presence of applied stresses, both tensile and…
This paper explores the interplay between quantum nuclear motion and anharmonicity, which causes nontrivial effects on the structural and dynamical characteristics of silicene, a two-dimensional (2D) allotrope of silicon with interesting…
Classical and path integral molecular dynamics (PIMD) simulations are used to study alpha-quartz and beta-quartz in a large range of temperatures at zero external stress. PIMD account for quantum fluctuations of atomic vibrations, which can…
We present a mapping of dynamical graphs and, in particular, the graphs used in the Quantum Graphity models for emergent geometry, into an Ising hamiltonian on the line graph of a complete graph with a fixed number of vertices. We use this…
Hydrogen and deuterium chemisorption on a single layer of graphene has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of these point defects were analyzed in the range from 200 to 1500 K, by…
Thermal ripples of graphene are well understood at room temperature, but their quantum counterparts at low temperatures are still in need of a realistic quantitative description. Here we present atomistic path-integral Monte Carlo…
Morphological instability of a planar surface ([111], [011], or [001]) of an ultra-thin metal film is studied in a parameter space formed by three major effects (the quantum size effect, the surface energy anisotropy and the surface stress)…
We explore thermodynamics of a quantum membrane, with a particular application to suspended graphene membrane and with a particular focus on the thermal expansion coefficient. We show that an interplay between quantum and classical…