Hydrogenation of graphene in view of odd electrons correlation

摘要: The paper presents evidence of a rather strong correlation odd electrons in the singlet state graphene. Due to correlation, chemical modification graphene can be considered following certain algorithmic computational procedure. Originated due and distributed over carbon atoms membrane with fraction numbers NDA, effectively unpaired lay algorithm foundation. highest NDA value points target atom that enters reaction at step. Following pointers, stepwise design polyderivatives performed. Applied hydrogenation, has exhibited hydrogenation should attributed highly complicated event, whose final hydride products depend on number factors such as: 1) manner fixation; 2) accessibility both sides hydrogen; 3) composition (molecular or atomic) hydrogen. In general, formation is multimode regards structure. Thus, 100% regular chairlike hexagonal packing CH units which graphane possible if only fixed perimeter while its basal plane accessible hydrogen from sides.