Chemical functionalization of graphene with defects

@misc{citeulike:3041826, abstract = {Defects change essentially not only electronic but also chemical properties of graphene being centers of its chemical activity. Their functionalization is a way to modify electronic and crystal structure of graphene which may be important for graphene-based nanoelectronics. Using hydrogen as an example, we have simulated a chemistry of imperfect graphene for a broad class of defects (Stone-Wales defects, bivacancy, nitrogen substitution impurity, and zigzag edges) by density functional calculations. We have studied also an effect of finite size of graphene nanoribbons on their chemical properties. The functionalization of graphene turns out to be an efficient way to probe defects. It is shown that magnetism at graphene edges is fragile with respect to oxidation and, therefore, a chemical protection of the graphene edges may be required for application of graphene in spintronics.}, author = {Boukhvalov, D. W. and Katsnelson, M. I. }, citeulike-article-id = {3041826}, eprint = {0807.3855}, keywords = {dft, gnr, graphene, jabref, magnetic}, month = {Jul}, posted-at = {2008-07-25 07:24:57}, priority = {3}, title = {Chemical functionalization of graphene with defects}, url = {http://arxiv.org/abs/0807.3855}, year = {2008} }

TY - ELEC ID - citeulike:3041826 L3 - citeulike-article-id:3041826 TI - Chemical functionalization of graphene with defects N2 - Defects change essentially not only electronic but also chemical properties of graphene being centers of its chemical activity. Their functionalization is a way to modify electronic and crystal structure of graphene which may be important for graphene-based nanoelectronics. Using hydrogen as an example, we have simulated a chemistry of imperfect graphene for a broad class of defects (Stone-Wales defects, bivacancy, nitrogen substitution impurity, and zigzag edges) by density functional calculations. We have studied also an effect of finite size of graphene nanoribbons on their chemical properties. The functionalization of graphene turns out to be an efficient way to probe defects. It is shown that magnetism at graphene edges is fragile with respect to oxidation and, therefore, a chemical protection of the graphene edges may be required for application of graphene in spintronics. KW - dft KW - gnr KW - graphene KW - jabref KW - magnetic AU - Boukhvalov, DW AU - Katsnelson, MI PY - 2008/Jul/24/ UR - http://arxiv.org/abs/0807.3855 ER -