相关论文: Atomistic potential for graphene and other sp$^2$ …

We propose a multi-layer graphene-based device in which storage and release of atomic hydrogen is obtained by exploiting and controlling the corrugation of the layers. The proposal is based on density-functional simulations of hydrogen…

We study the structural and thermodynamic properties of bilayer graphene, a prototype two-layer membrane, by means of Monte Carlo simulations based on the empirical bond order potential LCBOPII. We present the temperature dependence of…

We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…

Atomistic simulations using a combination of classical forcefield and Density-Functional-Theory (DFT) show that carbon atoms remain essentially sp2 coordinated in either bent tubes or tubes pushed by an atomically sharp AFM tip. Subsequent…

We investigate magnetism in amorphous carbon as suggested by the recently reported ferromagnetism in a new form of amorphous carbon. We use spin constrained first-principles simulations to obtain amorphous carbon structures with the desired…

We investigate the low energy continuum limit theory for electrons in a graphene sheet under strain. We use the quantum field theory in curved spaces to analyze the effect of the system deformations into an effective gauge field. We study…

Carbon is likely the most fascinating element of the periodic table because of the diversity of its allotropes stemming from its variable (sp, sp2, and sp3) bonding motifs. Exploration of new forms of carbon has been an eternal theme of…

Two-dimensional materials have unusual phonon structures due to the presence of flexural (out-of-plane) modes. Although molecular dynamics simulations have been extensively used to study heat transport in such materials, conventional…

The optical excitations of elongated graphene nanoflakes of finite length are investigated theoretically through quantum chemistry semi-empirical approaches. The spectra and the resulting dipole fields are analyzed, accounting in full…

By mechanically distorting a crystal lattice it is possible to engineer the electronic and optical properties of a material. In graphene, one of the major effects of such a distortion is an energy shift of the Dirac point, often described…

Very recently, the standard description of electrons in strained graphene has been completed by the explicit inclusion of the lattice deformation. Here, the effect of these lattice corrections is taken into account to find the mechanical…

Magneto Raman scattering study of the E$_{2g}$ optical phonons in multi-layer epitaxial graphene grown on a carbon face of SiC are presented. At 4.2K in magnetic field up to 33 T, we observe a series of well pronounced avoided crossings…

Within the Dirac model for the electronic excitations of graphene, we calculate the full polarization tensor with finite mass and chemical potential. It has, besides the (00)-component, a second form factor, which must be accounted for. We…

Carbon is one of the most intriguing elements in the Periodic Table. It forms many allotropes, some being known from ancient times (diamond and graphite) and some discovered ten to twenty years ago (fullerenes, nanotubes). Quite…

Enhancing the interaction strength between graphene and light is an important objective for those seeking to make graphene a relevant material for future optoelectronic applications. Plasmonic modes in graphene offer an additional pathway…

Bilayer graphene has been a subject of intense study in recent years. We extend a structural phase field crystal method to include an external potential from adjacent layer(s), which is generated by the corresponding phase field and changes…

The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport…

Stacking graphene sheets forms graphite. Two in-plane vibrational modes of graphite, E1u and E2g(2), are derived from graphene E2g mode, the shifts of which under compression are all considered as results of in-plane bond shortening. Values…

The folding of paper, hide, and woven fabric has been used for millennia to achieve enhanced articulation, curvature, and visual appeal for intrinsically flat, two-dimensional materials. For graphene, an ideal two-dimensional material,…

We examine the fracture mechanics of tearing graphene. We present a molecular dynamics simulation of the propagation of cracks in clamped, free-standing graphene as a function of the out-of-plane force. The geometry is motivated by…