Group IV graphene- and graphane-like nanosheets

@article{Garcia2011GroupIG,
  title={Group IV graphene- and graphane-like nanosheets},
  author={Joelson Cott Garcia and Denille Brito de Lima and Lucy V. C. Assali and Jo{\~a}o Francisco Justo},
  journal={Journal of Physical Chemistry C},
  year={2011},
  volume={115},
  pages={13242-13246}
}
We performed a first-principles investigation on the structural and electronic properties of group IV (C, SiC, Si, Ge, and Sn) graphene-like sheets in flat and buckled configurations and the respective hydrogenated or fluorinated graphane-like ones. The analysis on the energetics, associated with the formation of those structures, showed that fluorinated graphane-like sheets are very stable and should be easily synthesized in the laboratory. We also studied the changes of the properties of the… Expand

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References

SHOWING 1-10 OF 30 REFERENCES
First-principles investigation of graphene fluoride and graphane
Different stoichiometric configurations of graphane and graphene fluoride are investigated within density functional theory. Their structural and electronic properties are compared, and we indicateExpand
Hydrogen compounds of group-IV nanosheets
The structural and electronic properties of the hydrides of silicene and germanene have been studied using ab initio calculations. The trend for the M–H (M=C, Si, and Ge) bond lengths, andExpand
Control of Graphene's Properties by Reversible Hydrogenation: Evidence for Graphane
TLDR
This work illustrates the concept of graphene as a robust atomic-scale scaffold on the basis of which new two-dimensional crystals with designed electronic and other properties can be created by attaching other atoms and molecules. Expand
On the existence of Si–C double bonded graphene-like layers
Upon analyzing an earlier experimental study by density-functional theory we have shown that graphene-like SiC layers can exist. We found that, for a particular stacking sequence, SiC double bond wasExpand
Two- and one-dimensional honeycomb structures of silicon and germanium.
TLDR
First-principles calculations of structure optimization, phonon modes, and finite temperature molecular dynamics predict that silicon and germanium can have stable, two-dimensional, low-buckled, honeycomb structures, which show remarkable electronic and magnetic properties, which are size and orientation dependent. Expand
FACILE SYNTHESIS AND CHARACTERIZATION OF GRAPHENE NANOSHEETS
Graphene nanosheets were produced in large quantity via a soft chemistry synthetic route involving graphite oxidation, ultrasonic exfoliation, and chemical reduction. X-ray diffraction andExpand
The electronic properties of graphene
This article reviews the basic theoretical aspects of graphene, a one-atom-thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations. The Dirac electrons can beExpand
Crystal engineering using functionalized adamantane.
TLDR
A first-principles investigation on the structural, electronic and optical properties of crystals made of chemically functionalized adamantane molecules indicates a possible road map for crystal engineering using functionalized diamondoids, with potential applications ranging from space filling between conducting wires in nanodevices to nano-electromechanical systems. Expand
Structural theory of graphite and graphitic silicon
The graphitic phases of C and Si are studied with the use of the pseudopotential local-density-functional approach. For graphite, good agreement with experiment is obtained for the in-plane latticeExpand
Graphane: a two-dimensional hydrocarbon
We predict the stability of an extended two-dimensional hydrocarbon on the basis of first-principles total-energy calculations. The compound that we call graphane is a fully saturated hydrocarbonExpand
...
1
2
3
...