相关论文: A Torsional potential for graphene derived from fi…

The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived, using the infinite-separation-limit technique. This generalizes the well-known constancy condition, related…

Transition-metal (TM) atom-functionalized nanomaterials are promising candidates for hydrogen storage due to their ability to adsorb multiple hydrogen molecules through Kubas interactions. However, achieving efficient hydrogen desorption at…

In this work density functional theory (DFT) and diffusion Monte Carlo (DMC) methods are used to calculate the binding energy of a H atom chemisorbed on the graphene surface. The Perdew-Burke-Ernzerhof (PBE) value of the binding energy is…

Based on first principles density functional theory calculations we explore the energetics of the conversion of carbon mono and dioxide to methane over graphene oxide surfaces. Similar to the recently discovered hydration of various organic…

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…

Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…

Defect engineering via parallel cracks has been proposed as a route to tailor the fracture response of graphene. However, atomistic fracture predictions can be strongly sensitive to the interatomic potential. Here, we quantify the effect of…

We use voxel deep neural networks to predict energy densities and functional derivatives of electron kinetic energies for the Thomas-Fermi model and Kohn-Sham density functional theory calculations. We show that the ground-state electron…

Graphene is a material with potential applications in electric, thermal, and mechanical fields, and has seen significant advancements in growth methods that facilitate large-scale production. However, defects during growth and transfer to…

Deformations in graphene systems are central elements in the novel field of {\it straintronics}. Various strain geometries have been proposed to produce specific properties but their experimental realization has been limited. Because…

Strain and rotation fields of dislocations in monolayer graphene have been mapped in a recent experiment. These fields are finite everywhere and differ from those given by linear elasticity which does not consider rotation explicitly and…

This study delves into the fundamental properties of graphene and boron nitride (BN) nanostructures, exploring their torsional energy characteristics within the framework of Teleparallel Equivalent of General Relativity (TEGR). By…

Under which conditions do the electrical transport properties of one-dimensional (1D) carbon nanotubes (CNTs) and 2D graphene become equivalent? We have performed atomistic calculations of the phonon-limited electrical mobility in graphene…

The shift from fossil fuels to renewable energy sources is essential for reducing global carbon emissions and addressing climate change. Developing advanced materials for efficient hydrogen storage enables sustainable energy solutions in…

Under the application of a force, a material will deform and, hence, the crystal lattice will experience strain. This induced strain will alter the electronic properties of the material. In particular, strain in graphene generates an…

The physical processes occurring in the presence of disorder: point defects, grain boundaries, etc. may have detrimental effects on the electronic properties of graphene. Here we present an approach to reveal the grain structure of graphene…

A quasi-2D semiconductor carbon allotrope called tetrahexcarbon, also named tetragraphene, was recently proposed featuring an unusual structure combining squared and hexagonal rings. Mechanical and electronic properties of tetragraphene…

We propose a scheme for driving a dipolar molecular rotor to rotate continuously by applying an external electric field: the dipolar rotor is fixed on a graphene sheet via a metal atom to facilitate the free rotation; it is in the meantime…

In this paper, we consider the optimum coordinate of the penta-graphene. Penta-graphene is a new stable carbon allotrope which is stronger than graphene. Here, we compare the band gap of penta-graphene with various density functional theory…

Patterned graphene, as an atomically thin layer, supports localized surface plasmon-polaritons (LSPPs) at mid-infrared or far-infrared frequencies. This provides a pronounced optical force/torque in addition to large optical cross sections…