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This paper discusses synthesis of homoepitaxial graphene on the polar surfaces of silicon carbide.The growth involves a number of annealing steps of SiC single crystal wafers in hydrogen and argon atmospheres and results in the homogeneous coverage of whole wafers. Hydrogen intercalation removes the interface layer with drastic and desirable results for the electronic properties of graphene including...
In this paper, the structural and electronic properties of Cs adsorption on GaAs surface were studied. The samples were prepared by MBE. The conduction bands, valence bands, band structure and density of states were calculated by first principles based on density functional theory. The effect of Zn doping on electronic structure were also analyzed.
Inspired by strong mechanical stability of "Y"-shaped beams for building construction, we design a new class of quasi-one-dimensional graphene nanostructures, namely, the tri-wing graphene (TWG) nanoribbons. Not only a TWG possesses significantly augmented mechanical stability against torsional and compression forces, but also each wing of the TWG can retain independent electronic properties...
Graphene, as a rising star in material science, has recently attracted extensive scientific and technological interest owing to its strictly two-dimensional structure and extraordinary electronic, thermal and mechanical properties [1-3]. Chemical approaches, as a low cost method, could produce large-scale production of graphene, which will speed up the application of graphene. In this paper, graphene...
The properties of graphene nanoribbons can be modified by impurity atoms. Recently, the migration of individual gold atoms doped in graphenic structures has been studied in situ by high-resolution transmission electron microscopy (HRTEM) [1]. Later, density-functional theory calculations were used to explain the dynamics of the gold atoms on substitutional sites in graphene [2]. In this article, we...
Various starting structures of decalin-Pt4 systems were constructed by putting the cis or trans-decalin molecule towards different sites of Pt4 surfaces, followed by an extensive structure screening with PBE/def-TZVP, where effective core potential with relativistic correction basis set was employed for Pt. The computational strategy was validated by comparing the computed and measured geometric and...
Transition metal (TM) oxide clusters have attracted enormous attention because of their novel structural, electronic, magnetic and catalytic properties, different from the corresponding bulk solids. For instance, The structures of (V2O5)n (n = 2-5, 8, 10, 12) gas-phase clusters are most stable in polyhedral cage very different from the layer structure of the solid bulk. PES combined with density functional...
ZnO-based dilute magnetic semiconductors (DMSs) have attracted wide interest because of their potential application in developing spintronic devices such as spin field effect transistors and spin light emitting diodes [1,2]. The DMSs are mainly manipulated via doping in bulk phase ZnO materials, which, however, has the handicaps of low composition rate and local fluctuations. Compared with bulk and...
In this paper we report first-principles studies of the low-lying AuC60 isomers. The structural and electronic properties of these isomers are discussed and compared to available experimental results. The aim of this work is to figure out the energetically favorable interaction patterns of Au with C60 and to validate the computational approaches for future study on the complexes consisting of gold...
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