Physics – Condensed Matter – Materials Science
Scientific paper
2011-08-19
Physics
Condensed Matter
Materials Science
16 pages, 6 figures, 2 charts. arXiv admin note: substantial overlap with arXiv:1102.0922
Scientific paper
The paper presents the first computational experiment on the transformation of a graphene sheet (graphene molecule Cn) into graphane (CH)n of regular chairlike structure. The transformation is considered as stepwise hydrogenation of the pristine molecule governed with a particular algorithm. A spatial distribution of the number of effectively unpaired electrons NDA over the carbon carcass lays the algorithm foundation. The atomically mapped high rank NDA values are taken as pointers of target atoms at each reaction step. A complete hydrogenation followed by the formation of regular chairlike graphane structure (CH)n is possible if only all the edge carbon atoms at the perimeter of pristine sheet are fixed thus simulating a fixed membrane, while the sheet is accessible for hydrogen atoms from both side. The calculations were performed within the framework of unrestricted broken symmetry Hartree-Fock approach by using semiempirical AM1 technique.
Popova Nadezhda A.
Sheka Elena F.
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