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Based on first-principles calculations and Wannier tight-binding model, a three-dimensional (3D) carbon structure, named mC16, composed of interpenetrating graphene, is shown to be a topological nodal-line semimetal. The band structure calculations reveal that mC16 exhibits some exceptional properties. These include the Dirac band and band inversion around the Fermi level, and four nodal-lines in...
We incorporated bovine serum albumin (BSA)-functionalized graphene in poly(ethylene glycol) diacrylate (PEG) hydrogels. The graphene alignment in PEG hydrogels was changed using dielectrophoresis (DEP) forces. Effect of graphene concentration (2.55 and 5.1 mg/mL) and alignment (vertical and horizontal) on electrical and mechanical properties of hybrid graphene-PEG gels was evaluated. In addition,...
In this theoretical study, we perform direct ab initio molecular dynamic simulations for the collisions of Cr/Fe atom/dimer with the graphene surface to study the evolution of magnetic moment. During the dynamic process, the change in magnetic behavior of those systems is monitored and explained in accordance with the spin-polarized electronic structure analysis. While the magnetic moment of Fe dimer...
Motivated by the unique geometry and novel properties of penta-graphene proposed recently as a new carbon allotrope consisting of pure pentagons [Zhang et al. Proc. Natl. Acad. Sci. 2015, 112, 2372], we systematically investigated its phonon transport properties by solving exactly the linearized phonon Boltzmann transport equation combined with first principles calculations. The intrinsic lattice...
A new cubic three dimensional carbon phase has been predicted by first-principles calculations. This phase is constructed by triangle graphene sheets, and dubbed as sc-C96. The investigation on its electronic properties has indicated that sc-C96 possesses a topological nodal line semimetal state, which protected by the combination of time reversal and spatial inversion symmetries, and negligible spin–orbit...
After several ad hoc proposals of new 2-dimensional carbon structures, interest in their actual synthesis has begun to increase. One needs a clear orientation or criteria to describe those carbon structures in an appropriate way. In the present paper, we propose a systematic method for discovering new stable structures of carbon crystals with sp2-bonding using advanced mathematical methods. There...
Recent scanning tunneling microscopy (STM) experiments display images with star and ellipsoidal like features resulting from unique geometrical arrangements of a few adsorbed hydrogen atoms on graphite. Based on first-principles STM simulations, we have found that the model with three hydrogen atoms, in which the hydrogen atoms are symmetrically placed on the graphene sheet in an equilateral triangle,...
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