相关论文: The Largest Fullerene
Recent experiments indicate room-temperature ferromagnetism in graphite like materials. This paper offers an multiple spin state analysis to find out the origine of ferromagnetism in case of nano meter size graphene molecule.First principle…
The instability of a free-standing one sided hydrogenated/fluorinated graphene nano-ribbon, i.e. graphone/fluorographene, is studied using ab-initio, semiempirical and large scale molecular dynamics simulations. Free standing semi-infinite…
While graphene is a semi-metal, a recently synthesized hydrogenated graphene called graphane, is an insulator. We have probed the transformation of graphene upon hydrogenation to graphane within the framework of density functional theory.…
Low-energy structures of alanates are currently known to be described by patterns of isolated, nearly ideal tetrahedral [AlH$_4$] anions and metal cations. We discover that the novel polymeric motif recently proposed for LiAlH$_4$ plays a…
Laterally localized electronic states are identified on a single layer of graphene on ruthenium. The individual states are separated by 3 nm and comprise regions of about 90 carbon atoms. This constitutes a quantum dot array, evidenced by…
Single layer core/shell structures consisting of graphene as core and hexagonal boron nitride as shell are studied using first-principles plane wave method within density functional theory. Electronic energy level structure is analysed as a…
Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several…
The results of computer simulation of the dynamics of fullerene C_20 at different temperatures are presented. It is shown that, although it is metastable, this isomer is very stable with respect to the transition to a lower energy…
I propose monoradical nanographenes without C3 symmetry as building blocks to design two-dimensional (2D) carbon crystals. As representative examples I study the honeycomb and Kagome lattices, showing that by replacing the sites with…
We present novel structural motifs for boron-carbon nano-cages of the stochiometries B12C48 and B12C50, based on first principle calculations. These configurations are distinct from those proposed so far by the fact that the boron atoms are…
The lowest energy configurations of Cn(n =< 55) clusters are obtained using the energy mini- mization technique with the conjugate gradient (CG) method where a modified Brenner potential is invoked to describe the carbon and hydrocarbon…
Flat-band in twisted graphene bilayer has garnered widespread attention, and whether flat-bands can be realized in carbon monolayer is an interesting topic worth exploring in condensed matter physics. In this work, we demonstrate that,…
We demonstrate a new technique for creating unique forms of pure sp2-bonded carbon and unprecedented hetero-molecules. These new structures, which we refer to as sculpturenes, are formed by sculpting selected shapes from bilayer graphene,…
Pristine monocrystalline graphene is claimed to be the strongest material known with remarkable mechanical and electrical properties. However, graphene made with scalable fabrication techniques is polycrystalline and contains inherent…
It had been understood that astronomically observed infrared spectrum of carbon rich planetary nebula as like Tc 1 and Lin 49 comes from fullerene (C60). Also, it is well known that graphene is a raw material for synthesizing fullerene.…
We investigate the stability of boron fullerene sets B76, B78 and B82. We evaluate the ground state energies, nucleus-independent chemical shift (NICS), the binding energies per atom and the band gap values by means of first-principles…
Two-dimensional (2D) carbon allotropes have received considerable attention due to their unique properties and potential applications in several fields, including electronics, catalysis, energy storage, and sensing. Following the…
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable…
The abundant bonding possibilities of Carbon stimulate the design of numerous carbon allotropes, promising the foundation for exploring structure-functionality relationships. Herein, utilizing the space bending strategy, we successfully…
With the help of the recently developed SIESTA-PEXSI method [J. Phys.: Condens. Matter \textbf{26}, 305503 (2014)], we perform Kohn-Sham density functional theory (DFT) calculations to study the stability and electronic structure of…