We studied the energetics and electronic structure of graphene nanoribbons with hydrogenated and clean edges with respect to the detailed edge shapes using density functional theory. Our calculations showed that the stability of graphene edges strongly depends on the length of the zigzag edge portion. ...
Majewski, Electronic structure of graphene functionalized with boron and nitrogen, Phys. Status Solidi C 10 (2013) 1167- 1171.Woińska, M.; Milowska, K. Z.; Majewski, J. A. Electronic Structure of Graphene Functionalized with Boron and Nitrogen. Phys. Status Solidi C 2013, 10, 1167-...
Therefore, we failed to elucidate the relationships between the electronic effects of alien addends and Li-storage property of graphene matrix. To establish such a structure–property relationship, a well-defined and interference-free chemical structure is a prerequisite. Herein, we developed reductive...
as 石墨烯 electronic structure chemical 功能材料 前沿热点 小木虫 论坛
As with CNTs, the electronic structure of graphene is most easily discussed as applicable to pure, defect-free graphene first, then conditionally extendable to “imperfect” (as-produced) graphene. Additionally, in the case of graphene, discussion of the electronic structure of bilayer and few-laye...
as 石墨烯 electronic structure chemical 功能材料 前沿热点 小木虫 论坛
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 hexagonal graphene na
The accuracy and efficiency of electronic-structure methods to understand, predict and design the properties of materials has driven a new paradigm in research. Simulations can greatly accelerate the identification, characterization and optimization of materials, with this acceleration driven by continuous ...
The results of measurements of XPS spectra and magnetic properties of graphene/Co composites prepared by adding of CoCl$_2$x6H$_2$O diluted in ethyl alcohol to highly-splitted graphite are presented. XPS Co 2p measurements show two sets of 2p$_{3/2,1/2}$
We present a new first-order approach to strain-engineering of graphene's electronic structure where no continuous displacement field u(x,y) is required. The approach is valid for negligible curvature. The theory is directly expressed in terms of atomic displacements under mechanical load, such tha...