Results 101 to 110 of about 2,766 (188)

Core level binding energies of functionalized and defective graphene

Beilstein Journal of Nanotechnology, 2014
X-ray photoelectron spectroscopy (XPS) is a widely used tool for studying the chemical composition of materials and it is a standard technique in surface science and technology.
Toma Susi, Markus Kaukonen, Paula Havu, Mathias P. Ljungberg, Paola Ayala, Esko I. Kauppinen   +5 more
doaj   +1 more source

Density functional investigations of defect induced mid-gap states in graphane

, 2009
We have carried out ab initio electronic structure calculations on graphane (hydrogenated graphene) with single and double vacancy defects. Our analysis of the density of states reveal that such vacancies induce the mid gap states and modify the band gap.
Bhalchandra S. Pujari, Boukhvalov D. W., Casolo S., D. G. Kanhere, Elias D. C., Fuhrer M. S., Humphrey W., Jin C., Kresse G., Lebègue S., Neto A. H. C., Perdew J. P., Perdew J. P., Pereira V. M., Pereira V. M., Sofo J. O., Yazyev O. V.   +16 more
core   +1 more source

"Narrow" Graphene Nanoribbons Made Easier by Partial Hydrogenation

, 2009
It is a challenge to synthesize graphene nanoribbons (GNRs) with narrow widths and smooth edges in large scale. Our first principles study on the hydrogenation of GNRs shows that the hydrogenation starts from the edges of GNRs and proceeds gradually ...
Areshkin D. A., Barone V., Binder K., Blöchl P. E., Boukhvalov D. W., Campos-Delgado J., Cano-Márquez A. G., Castro Neto A. H., Chen Z., Elias D. C., Ferreira L. G., Geim A. K., Han M. Y., Henkelman G., Heyd J., Hod O., Huang B., Jiao L., Kan E. J., Kosynkin D. V., Kresse G., Kresse G., Kresse G., Krukau A. V., Li X., Paier J., Singh A. K., Sofo J. O., Son Y.-W., Thompson B. C., van de Walle A., Wakabayashi K., Wang X., Wang X., Wang X. R., Yang L., Zhang Z.   +36 more
core   +1 more source

Silicane and germanane: tight-binding and first-principles studies

, 2014
We present a first-principles and tight-binding model study of silicane and germanane, the hydrogenated derivatives of two-dimensional silicene and germanene.
Fal'ko, V. I., Wallbank, J. R., Zólyomi, V.   +2 more
core   +1 more source

Functionalization of edge reconstructed graphene nanoribbons by H and Fe: A density functional study

, 2012
In this paper, we have studied functionalization of 5-7 edge-reconstructed graphene nanoribbons by ab initio density functional calculations. Our studies show that hydrogenation at the reconstructed edges is favorable in contrast to the case of ...
Bhandary, Sumanta, Bhattacharjee, Satadeep, Eriksson, Olle, Haldar, Soumyajyoti, Kanhere, Dilip, Sanyal, Biplab   +5 more
core   +1 more source

Graphane sheets and crystals under pressure

Proceedings of the National Academy of Sciences, 2011
Eight isomeric two-dimensional graphane sheets are found in a theoretical study. Four of these nets—two built on chair cyclohexanes, two on boat—are more stable thermodynamically than the isomeric benzene, or polyacetylene. Three-dimensional crystals are built up from the two-dimensional sheets, and their hypothetical behavior under pressure (up to 300 
Xiao-Dong Wen, Louis Hand, Vanessa Labet, Tao Yang, Roald Hoffmann, N. W. Ashcroft, Artem R. Oganov, Andriy O. Lyakhov   +7 more
openaire   +2 more sources

First-Principles Modeling of Electron-Phonon Scattering Rates in Hydrogenated Graphene

Доклады Белорусского государственного университета информатики и радиоэлектроники
Graphene, a representative of a new generation of 2D materials, remains in the center of scientific research as a reflection of its unique electrical and mechanical properties. The article presents the results of a study of electron scattering procedures
V. N. Mishchanka
doaj   +1 more source

Dehydrogenation of graphane by external driving

IOP Conference Series: Materials Science and Engineering, 2018
The dehydrogenation of graphane due to external harmonic driving is studied by molecular dynamics simulation. It is found that the dehydrogenation can be initiated by harmonic driving of carbon atoms with as small amplitude as 0.02 A, if the driving frequency is somewhat above the small-amplitude vibration frequency of the C-H bond.
J A Baimova, I Evazzade, L A Kalyakin, S V Dmitriev, K Zhou   +4 more
openaire   +1 more source

Organic crystalline polymers: structural properties and way to synthesis under high pressure

, 2018
We consider different structures, which can be obtained by polymerization of aromatic organic molecules under high pressures. These 2D and 3D covalently bonded organic polymers and their functionalization can pave the way to production of energy storage ...
Brazhkin, V. V., Kondrin, M. V., Lebed, Y. B., Nikolaev, N. A., Shulga, Y. M.   +4 more
core   +1 more source

Graphene quantum dots embedded in hexagonal boron nitride sheets

, 2010
We have carried out first-principles calculations on electronic properties of graphene quantum dots embedded in hexagonal boron nitride monolayer sheets.
Li, Junwen, Shenoy, Vivek B.
core   +1 more source