DFT Studies On Structure And Properties Of Endohedral Metallofullerenes

Endohedral metallofullerenes (EMF) have attracted much attention since the successful mass production of La@C₈₂ in 1991. EMF has been focused on mainly because of its promising application in electronics, optics, electromagnetics and medicine, etc. In the past years, studies of EMF are mainly on alkali metals, alkali-earth metals and some transition metals encapsulated into bigger fullerenes. EMF based on small fullerenes has got little attention just because of the poor repeatability of its preparation. Up to now, reported theoretical studies of M@C₃₆ are mainly about alkali metals and alkali-earth metals, which can lower the conductivity and chemical reactivity of C₃₆. Though transition metals are very important in EMF based on larger fullerenes, there are few, if any, reports about them entrapped into C₃₆. In this paper, structure and stability of M@C₃₆ (M=Y, Zr, Nb, Mo) were...