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 Physics , 2012, DOI: 10.1002/pssr.201206358 Abstract: We propose a new allotrope of graphane, named as tricycle graphane,with a 4up/2down UUUDUD hydrogenation in each hexagonal carbon ring,which is different from previously proposed allotropes with UUDUUD(boat-1) and UUUUDD (boat-2) types of hydrogenation. Its stability and electronic structures are systematically studied using first-principles method. We find that the tricycle graphane is a stable phase in between the previously proposed chair and stirrup allotropes. Its electronic properties are very similar to those of chair, stirrup, boat-1, boat-2, and twist-boat allotropes. The negative Gibbs free energy of tricycle graphane is -91 meV/atom, which very close to that of the most stable chair one (-103 meV/atom). Thus, this new two-dimensional hydrocarbon may be produced in the process of graphene hydrogenation with a relative high probability compared to other conformers.
 Physics , 2009, DOI: 10.1063/1.3353968 Abstract: Based on first-principles calculations, we resent a method to reveal the elastic properties of recently synthesized monolayer hydrocarbon, graphane. The in-plane stiffness and Poisson's ratio values are found to be smaller than those of graphene, and its yielding strain decreases in the presence of various vacancy defects and also at high ambient temperature. We also found that the band gap can be strongly modified by applied strain in the elastic range.
 Physics , 2010, DOI: 10.1103/PhysRevB.82.165412 Abstract: Zigzag graphene nanoribbons patterned on graphane are studied using spin-polarized ab initio calculations. We found that the electronic and magnetic properties of the graphene/graphane superlattice strongly depends on the degree of hydrogenation at the interfaces between the two materials. When both zigzag interfaces are fully hydrogenated, the superlattice behaves like a freestanding zigzag graphene nanoribbon, and the magnetic ground state is antiferromagnetic. When one of the interfaces is half hydrogenated, the magnetic ground state becomes ferromagnetic, and the system is very close to being a half metal with possible spintronics applications whereas the magnetic ground state of the superlattice with both interfaces half hydrogenated is again antiferromagnetic. In this last case, both edges of the graphane nanoribbon also contribute to the total magnetization of the system. All the spin-polarized ground states are semiconducting, independent of the degree of hydrogenation of the interfaces. The ab initio results are supplemented by a simple tight-binding analysis that captures the main qualitative features. Our ab initio results show that patterned hydrogenation of graphene is a promising way to obtain stable graphene nanoribbons with interesting technological applications.
 Physics , 2010, DOI: 10.1103/PhysRevB.82.115448 Abstract: We present a detailed numerical study of the electronic properties of single-layer graphene with resonant ("hydrogen") impurities and vacancies within a framework of noninteracting tight-binding model on a honeycomb lattice. The algorithms are based on the numerical solution of the time-dependent Schr\"{o}dinger equation and applied to calculate the density of states, \textit{quasieigenstates}, AC and DC conductivities of large samples containing millions of atoms. Our results give a consistent picture of evolution of electronic structure and transport properties of functionalized graphene in a broad range of concentration of impurities (from graphene to graphane), and show that the formation of impurity band is the main factor determining electrical and optical properties at intermediate impurity concentrations, together with a gap opening when approaching the graphane limit.
 Physics , 2003, DOI: 10.1002/pssc.200303842 Abstract: The electronic and optical properties of the cleavage InAs(110) surface are studied using a semi-empirical tight-binding method which employs an extended atomic-like basis set. We describe and discuss the electronic character of the surface electronic states and we compare with other theoretical approaches, and with experimental observations. We calculate the surface electronic band structure and the Reflectance Anisotropy Spectrum, which are described and discussed in terms of the surface electronic states and the atomic structure.
 Mansoureh Pashangpour and Vahid Ghaffari Journal of Theoretical and Applied Physics , 2013, DOI: 10.1186/2251-7235-7-9 Abstract: In this work, we have investigated one-sided and two-sided fully saturated hydrocarbons with C:H formula derived from a single sheet of graphene, which are called table-like and chair-like graphanes. The effects of full hydrogenation of graphene sheet, graphane, were studied using generalized gradient approximation of the density functional theory and the pseudopotential method. Total energy calculations show that chair-like conformer of graphane is more favorable than table-like one. A change of hybridization from sp2 to sp3 for chair-like conformer of graphane has been achieved. After full geometric relaxation of graphene and two phases of graphane, we obtain the adsorption geometry, adsorption energies, charge transfer, energy gap, density of states, quantum conductivity, and current for graphene and graphane. We show that the band gap induced by hydrogenation of graphene sheet in table-like conformer can greatly improve the electrical characteristics of graphene-based field effect transistors and its on/off ratio. We identify that graphene is acting as an acceptor after saturation with hydrogen.
 Physics , 2012, Abstract: The electronic and optical properties of graphene monoxide, a new type of semiconductor materials, are first theoretically studied based on density functional theory. Electronic calculations show that the band gap is 0.952 eV which indicate that graphene monoxide is a direct band gap semiconductor. The density of states of graphene monoxide and the partial density of states for C and O are given to understand the electronic structure. In addition, we calculate the optical properties of graphene monoxide including the complex dielectric function, absorption coefficient, the complex refractive index, loss-function, reflectivity and conductivity. These results provide a physical basis for the potential applications in optoelectronic devices.
 Chinese Science Bulletin , 2012, DOI: 10.1007/s11434-012-5300-2 Abstract: The electronic structures and optical properties of graphyne consisting of sp- and sp2-hybridized carbon atoms are studied using first-principles calculations. A tight-binding model of the 2pz orbitals are proposed to describe the electronic bands near the Fermi level. The results show that the natural band gap of graphyne originates from the inhomogeneous π bindings between differently-hybridized carbon atoms. The interlayer interactions of bulk graphyne narrow the band gap to 0.16 eV and result in redshift of the optical spectral peaks as compared to single-layered graphyne.
 Physics , 1996, DOI: 10.1103/PhysRevLett.78.1311 Abstract: Recent dramatic changes in the optical properties of LaH_{2+x} and YH_{2+x} films discovered by Huiberts et al. suggest their electronic structure is described best by a local model. Electron correlation is important in H^- -centers and in explaining the transparent insulating behavior of LaH_3. The metal-insulator transition at $x\sim 0.8$ takes place in a band of highly localized states centered on the $H$-vacancies in the LaH_3 structure.
 Journal of Materials Science and Chemical Engineering (MSCE) , 2015, DOI: 10.4236/msce.2015.38001 Abstract: The topological index of molecular graph is a number that attributed to the molecular graph and is valid than graph isomorphism, this number can reflect the properties of the molecules. In this study, Harari index in family phenacenes was calculated with some electronic and optical properties desired for a number of elements of the family, a model for predicting the electronic and optical properties by Harari index was prepared. To offer this model using mathematical software, electronic and optical properties of phenacenes calculated and compared with the data sources.
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