In the current study, clusters C24H12 and C54H18 are used to model a graphene layer, and a variety of benzene derivatives and electron-donor/acceptor molecules such as tetracyanoethylene
(TCNE), tetracyanoquino-dimethane (TCNQ), 2,4,7-trinitrofluorenone (TNF), tetrathiafulvalene (TTF), and N,N-dimethyl para-phenyienediamine (DMPD) are chosen to get the effect of substituent on the noncovalent interaction between graphene layer and aromatic molecules.
The cocatalyst has a double bond, electron-depleted by an electroattractive group including o-chloranyl (3,4,5,6-tetrachloro-1,2-benzoquinone), p-chloranyl (2,3,5,6-tetrachloro-1,4-benzoquinone), nitrobenzene, trinitrobenzene, or tetracyanoethylene
Miller says he was astonished when he and his colleagues mixed a vanadium compound into tetracyanoethylene
, a carbon-nitrogen-based polymer, and found that it remained magnetic at temperatures much higher than any previous organic-based magnet.
The ferrocene molecule (the donor) readily transfers an electron to a tetracyanoethylene
molecule (the acceptor), leaving each component with an unpaired electron.