Related papers: Quantum effects in structural and elastic properti…
Quantum scattering calculations for strongly interacting molecular systems are computationally demanding due to the large number of molecular states coupled by the anisotropy of atom - molecule interactions. We demonstrate that thermal rate…
Quantum graphity is a background independent model for emergent locality, spatial geometry and matter. The states of the system correspond to dynamical graphs on N vertices. At high energy, the graph describing the system is highly…
The phase diagram of natural neon has been calculated for temperatures in the range 17-50 K and pressures between 0.01 and 2000 bar. The phase coexistence between solid, liquid, and gas phases has been determined by the calculation of the…
We theoretically investigate glass transition behaviors of the glassy graphene in a wide range of temperature, where this amorphous graphene is described as a hard-sphere fluid. The dynamic arrest of a particle is assumingly caused by…
The interaction between carbon nanostructures like quantum dots and radiation can generate different effects inside the nanomaterial, with the use of computational methods such effects can be predicted and optimize the material allowing a…
We investigate the quantum dynamics of wave packets in a class of decorated lattices, both quasiperiodic and random, where a nominal quasi-one dimensionality is introduced at local levels, bringing in a deterministic or even random…
We used a molecular dynamics simulation with the modified Brenner reactive empirical bond order potential to investigate the erosion of a graphite surface due to the incidence of hydrogen, deuterium, and tritium atoms. Incident particles…
Variational quantum algorithms offer a promising framework for solving eigenvalue problems on near-term quantum hardware, yet their applicability beyond electronic structure calculations remains relatively unexplored. In this work, we…
This study describes computer simulations of carbonization and graphite formation, including the effects of hydrogen, nitrogen, oxygen, and sulfur. We introduce a novel technique to simulate carbonization, "Simulation of Thermal Emission of…
We study the interfacial structure, stability, and elastic properties of composite carbon films containing nanotubes. Our Monte Carlo simulations show that Van der Waals forces play a vital role in shaping up the interfacial geometry,…
The characterization of quantum resources in dynamical systems is one of the most important problems to be addressed in quantum information theory. In this article, we investigate the behaviors of quantum correlations and teleportation…
We investigate the in-plane oscillations of the relaxed shape graphene due to externally applied tensile edge stress along both the armchair and zigzag directions. We show that the total elastic energy density is enhanced with temperature…
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},…
The discovery of nanostructures and the development of growth and fabrication techniques of one- and two-dimensional materials provide the possibility to probe experimentally heat transport in low-dimensional systems. Nevertheless measuring…
Although sheets of layered van der Waals solids offer great opportunities to custom-design nanomaterial properties, their weak interlayer adhesion challenges structural stability against mechanical deformation. Here, bending-induced…
Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often…
We study the structural effects produced by the quantization of vibrational degrees of freedom in periodic crystals at zero temperature. To this end we introduce a methodology based on mapping a suitable subspace of the vibrational manifold…
We investigate the thermodynamic properties and the lattice stability of two-dimensional crystalline membranes, such as graphene and related compounds, in the low temperature quantum regime $T\rightarrow0$. A key role is played by the…
Since electrons in a ballistic regime perceive a carbon nanotube or a graphene layer structure as a continuous medium, we can use the study of the quantum dynamics of one electron constrained to a curve or surface to obtain a qualitative…
This work deals with the intrinsic and extrinsic properties of the graphene layers inside the graphite structure, in particular the influence of defects and interfaces. We discuss the evidence for ballistic transport found in mesoscopic…