相关论文: Influence of a graphene substrate on the stabiliza…

We study the aggregation of peptides using the discrete molecular dynamics simulations. At temperatures above the alpha-helix melting temperature of a single peptide, the model peptides aggregate into a multi-layer parallel beta-sheet…

We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…

We demonstrate the high stability of simulated graphene hyperbolic pseudospheres under large externally imposed deformations and high temperature annealing. Hyperbolic pseudospheres are produced in a two-step Molecular Dynamics simulation…

Using the molecular dynamics method, dynamics of hydrogen bond (HB) networks emerging on the surface of a graphene sheet during its functionalization with hydroxyl groups OH are simulated. It is demonstrated that two OH groups form an…

We find that the Casimir pressure in peptide films deposited on metallic substrates is always repulsive which makes these films less stable. It is shown that by adding a graphene sheet on top of peptide film one can change the sign of the…

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…

The compressive strength of unidirectional fiber composites in the form of Kevlar yarn with a thin outer layer of graphene was investigated and modeled. Such fiber structure may be fabricated by using a strong chemical bond between Kevlar…

Graphene exhibits extraordinary electronic and mechanical properties, and extremely high thermal conductivity. Being a very stable atomically thick membrane that can be suspended between two leads, graphene provides a perfect test platform…

Kekul\'e phases are Peierls-like lattice distortions in graphene that are predicted to host novel electronic states beyond graphene (1-8). Although the Kekul\'e phases are realized in graphene through introducing electron-electron…

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…

Graphene/AlGaN/GaN heterostructures are proposed to investigate the drag and two-stream instability effects. In this study, graphene grown by chemical vapor deposition was transferred from copper onto the top of the standard AlGaN/GaN…

The use of graphene electronics in space will depend on the radiation hardness of graphene. The damage threshold of graphene samples, subjected to 2 MeV proton irradiation, was found to increase with layer number and also when the graphene…

The thermal stability of graphene/graphane nanoribbons (GGNRs) is investigated using density functional theory. It is found that the energy barriers for the diffusion of hydrogen atoms on the zigzag and armchair interfaces of GGNRs are 2.86…

Graphene-based nanostructured systems and van-der-Waals heterostructures comprise a material class of growing technological and scientific importance. Joining materials with vastly different properties, polymer-graphene heterosystems…

In the twisted trilayer graphene (tTLG) platform, the rich beating patterns between the three graphene layers give rise to a plethora of new length scales and reconstructed electronic bands arising from the emergent moir\'e and…

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…

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…

Thermal fluctuations of single layer hydrogenated graphene (graphane) are investigated using large scale atomistic simulations. By analyzing the mean square value of the height fluctuations $<h^2>$ and the height-height correlation function…

We employ dual-gated 30{\deg}-twisted bilayer graphene to demonstrate simultaneous ultra-high mobility and conductivity (up to 40 mS at room temperature), unattainable in a single-layer of graphene. We find quantitative agreement with a…

First-principles calculation has been performed to investigate the stability and electronic properties of double-layer graphene heterostructure (DLGH). In this system, two graphene layers are separated by hexagonal boron-nitride (h-BN)…