Analytical Fukui Analysis of Defected Graphene Systems
Anmol Thakur, Kritika Awasthi, Shailja Sharma, Gururaj Kudur Jayaprakash*
School of Chemistry, Shoolini University, Bajhol, Solan, H.P., India -173229
Abstract: Graphene can be taken as the basic building block of important carbon allotropes such as carbon nanotubes and fullerenes. It is made by a two-dimensional sp2-hybridized honeycomb network of carbon atoms. It is very important to study its electron transfer reactivity. Here analytical Fukui functions based on density functional theory are applied to investigate the redox reactivity of pristine and defected graphene lattices. A carbon H-terminated graphene structure (with 96 carbon atoms) and a graphene defected surface with Stone−Wales rearrangement and double vacancy defects are used as models. Pristine sp 2 -hybridized, hexagonal arranged carbon atoms exhibit a symmetric reactivity. In contrast, common carbon atoms at reconstructed polygons in Stone−Wales and double vacancy graphene display large reactivity variations. The improved reactivity and the regioselectivity at defected graphene is correlated to structural changes that caused carbon−carbon bond length variations at defected zones.
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