相关论文: A comparative study of two molecular mechanics mod…

We report combined first-principle and tight-binding (TB) calculations to simulate the effects of chemical edge modifications on structural and electronic properties. The C-C bond lengths and bond angles near the GNR edge have considerable…

Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalization. Using first principles calculations based on density functional theory (DFT)…

Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship…

In the present work, a method for the study of the structural deformations of two dimensional planar structures under uniaxial strain is presented. The method is based on molecular mechanics using the original stick and spiral model and a…

A graphene nanobubble consists of a graphene sheet, an atomically flat substrate and a substance enclosed between them. Unlike conventional confinement with rigid walls and a fixed volume, the graphene nanobubble has one stretchable wall,…

Explicit expressions of the band spectrum near the neutrality point for armchair and zigzag graphene ribbons and carbon nanotubes were derived based on a tight-binding macromolecule model of graphene. The obtained dispersion relations are…

Carbon fiber and graphene-based nanostructures such as carbon nanotubes (CNTs) and defective structures have extraordinary potential as strong and lightweight materials. A longstanding bottleneck has been lack of understanding and…

We review the transmission of Dirac electrons through a potential barrier in the presence of circularly polarized light. A different type of transmission is demonstrated and explained. Perfect transmission for nearly head-on collision in…

Establishing the structure-property relationship for grain boundaries (GBs) is critical for developing next generation functional materials, but has been severely hampered due to its extremely large configurational space. Atomistic…

Using first-principles density-functional theory, we study the electronic structure of multilayer graphene nanoribbons as a function of the ribbon width and the external electric field, applied perpendicular to the ribbon layers. We…

Thermal and mechanical properties of two-dimensional nanomaterials are commonly studied by calculating force constants using the density functional theory (DFT) and classical molecular dynamics (MD) simulations. Although DFT simulations…

We determined frictional figures of merit for a pair of layered honeycomb nanostructures, such as graphane, fluorographene, MoS$_2$ and WO$_2$ moving over each other, by carrying out ab-initio calculations of interlayer interaction under…

We present symmetry properties of the lattice vibrations of graphene nanoribbons with pure armchair (AGNR) and zigzag edges (ZGNR). In non-symmorphic nanoribbons the phonon modes at the edge of the Brillouin zone are twofold degenerate,…

Strain fold-like deformations on armchair graphene nanoribbons (AGNRs) can be properly engineered in experimental setups, and could lead to a new controlling tool for gaps and transport properties. Here, we analyze the electronic properties…

Motivated by the ever-improving performance of deep learning techniques, we design a mixed input convolutional neural network approach to predict transport properties in deformed nanoscale materials using a height map of deformations (from…

Crystalline sheets (e.g., graphene and transition metal dichalcogenides) liberated from a substrate are a paradigm for materials at criticality because flexural phonons can fluctuate into the third dimension. Although studies of static…

The band structures of strained graphene nanoribbons (GNRs) are examined by a tight binding Hamiltonian that is directly related to the type and strength of strains. Compared to the two-dimensional graphene whose band gap remains close to…

In this paper, we develop an analytical approach to predict the field-induced alignment of cantilevered graphene nanoribbons. This approach is validated through molecular simulations using a constitutive atomic electrostatic model. Our…

Recent works have shown how the electrical properties of graphene nanoribbons (GNRs) show a size-dependence in terms of resistivity, charge neutrality point (CNP) and band structure once their widths drop below approximately 50 nm. It has…

The determination of mechanical properties such as the Young's modulus provides an important means to compare classical molecular dynamics simulations with materials. In this respect, ultra-thin materials hold several challenges: their…