相关论文: Pentagonal puckering in a sheet of amorphous graph…
Recently, the prospects for amorphous phases of graphene (a-G) have been explored computationally. Initial models were flat, and contained odd-member rings, while maintaining three-fold coordination and sp2 bonding. Upon relaxation,…
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…
We present results from simulations of regular pentagons arranged in a rectangular die. The particles are subjected to vertical tapping. We study the behavior of the packing fraction, number of contacts and arch distributions as a function…
The electronic structure in the vicinity of the 1-heptagonal and 1-pentagonal defects in the carbon graphene plane is investigated. Using a continuum gauge field-theory model the local density of states around the Fermi energy is calculated…
Cremer-Pople puckering coordinates appear to be the natural candidate variables to explore the conformational space of cyclic compounds, and in literature different parametrizations have been used to this end. However, while every…
A density-functional approach on the hexagonal graphene lattice is developed using an exact numerical solution to the Hubbard model as the reference system. Both nearest-neighbour and up to third nearest-neighbour hoppings are considered…
The Green functions play a big role in the calculation of the local density of states of the carbon nanostructures. We investigate their nature for the variously oriented and disclinated graphene-like surface. Next, we investigate the case…
We show that every packing of congruent regular pentagons in the Euclidean plane has density at most $(5-\sqrt5)/3$, which is about 0.92. More specifically, this article proves the pentagonal ice-ray conjecture of Henley (1986), and…
We present a computational study on the topology, energetics and structural deformations for a large number of experimentally observed defect configurations in graphene. We find that both the number of lost hexagonal carbon rings and…
A model is proposed to study the electronic structure of slightly curved graphene sheets with an arbitrary number of pentagon-heptagon pairs and Stone-Wales defects based on a cosmological analogy. The disorder induced by curvature produces…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…
We suggest a simple approach to calculate the local density of states that effectively applies to any structure created by an axially symmetric potential on a continuous graphene sheet such as circular graphene quantum dots or rings.…
The effect of a randomly fluctuating gap, created by a random staggered potential, is studied in a monolayer and a bilayer of graphene. The density of states, the one-particle scattering rate and transport properties (diffusion coefficient…
A formalism is proposed to study the electronic and transport properties of graphene sheets with corrugations as the one recently synthesized. The formalism is based on coupling the Dirac equation that models the low energy electronic…
The electronic energy gap and total dipole moment of chemically functionalized hexagonal and triangular graphene quantum dots are investigated by the density functional theory. It has been found that the energy gap can be efficiently tuned…
Structural and electronic properties of the all-Si analogue of graphene, silicene have elucidated through DFT calculations. Silicene differs considerably from graphene in being `chair-type' puckered in each 6-membered ring which leads to…
Carbon atom vacancies in graphene give rise to a local magnetic moment of $\sigma+\pi$ origin, whose magnitude is yet uncertain and debated. Partial quenching of $\pi$ magnetism has been ubiquitously reported in periodic $first-principles$…
The force network of a granular assembly, defined by the contact network and the corresponding contact forces, carries valuable information about the state of the packing. Simple analysis of these networks based on the distribution of force…
Density functional theory calculations are used to investigate the electronic structures of localized states at reconstructed armchair graphene edges. We consider graphene nanoribbons with two different edge types and obtain the energy band…
The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated by using density functional theory. The calculated binding energies show that the hexagonal clusters with…