American Chemical Society
jp064071h_si_001.pdf (80.48 kB)

Structure and Stability of Networked Metallofullerenes of the Transition Metals

Download (80.48 kB)
journal contribution
posted on 2006-10-19, 00:00 authored by Manuel Sparta, Knut J. Børve, Vidar R. Jensen
A DFT investigation of substitutionally doped fullerenes MC59 of second- and third-row transition metals shows that their stability increases toward the right-hand side of the d-block. Whereas the structural deviation from that of C60 depends on the size of the metal atom, stability is governed by electronic properties of the transition metal atom. A range of MC59 compounds of group 6−8 metals are predicted to have sufficient stability for experimental observation.