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The paper presents the first computational experiment on the transformationof a graphene sheet (graphene molecule Cn) into graphane (CH)n of regularchairlike structure. The transformation is considered as stepwise hydrogenationof the pristine molecule governed with a particular algorithm. A spatialdistribution of the number of effectively unpaired electrons NDA over thecarbon carcass lays the algorithm foundation. The atomically mapped high rankNDA values are taken as pointers of target atoms at each reaction step. Acomplete hydrogenation followed by the formation of regular chairlike graphanestructure (CH)n is possible if only all the edge carbon atoms at the perimeterof pristine sheet are fixed thus simulating a fixed membrane, while the sheetis accessible for hydrogen atoms from both side. The calculations wereperformed within the framework of unrestricted broken symmetry Hartree-Fockapproach by using semiempirical AM1 technique.

How Graphene is Transformed into Regular Graphane Structure