Related papers: Nuclear quantum effects in graphane
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…
Graphane is a layered material consisting of a sheet of hydrogenated graphene, with a C:H ratio of 1:1. We study isotopic effects in the properties of chair graphane, where H atoms alternate in a chairlike arrangement on both sides of the…
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…
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…
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…
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…
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…
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…
Thermodynamic properties of graphene bilayers are studied by path-integral molecular dynamics (PIMD) simulations, considering quantization of vibrational modes and anharmonic effects. Bilayer graphene has been studied at temperatures…
Graphite, as a well-known carbon-based solid, is a paradigmatic example of the so-called van der Waals layered materials, which display a large anisotropy in their physical properties. Here we study quantum effects in structural and elastic…
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…
We investigate the melting phenomena of pristine, free-standing infinite and finite size graphene sheets via molecular dynamics simulation using AIREBO potential as implemented in the LAMMPS package. In our simulations, the temperature of…
Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing nuclear quantum effects in materials. However, their computational intensity and reliance on multiple software packages often limit their applicability…
This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during the atom surface collision. In our previous work (J.Chem.Phys \textbf{159},…
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…
With use of simulated friction force microscopy, we study the effect of varying temperature on the frictional properties of suspended graphene. In contrast with the theory of thermally activated friction on the surfaces of three-dimensional…
The understanding of the structural and thermal properties of membranes, low-dimensional flexible systems in a space of higher dimension, is pursued in many fields from string theory to chemistry and biology. The case of a two-dimensional…
We present a detailed study of the nuclear quantum effects in H/D sticking to graphene, comparing classical, quantum and mixed quantum/classical simulations to results of scattering experiments. Agreement with experimentally derived…
We present an accurate interatomic potential for graphene, constructed using the Gaussian Approximation Potential (GAP) machine learning methodology. This GAP model obtains a faithful representation of a density functional theory (DFT)…
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…