title: DFT study on endohedral and exohedral B38 fullerenes: M@B38 (M = Sc, Y, Ti) and M&B38 (M = Nb, Fe, Co, Ni).
abstract: The structures, stabilities and electronic properties of endohedral and exohedral B38 fullerenes with transition metal atoms (M = Sc, Y, Ti, Nb, Fe, Co, Ni) are studied using all-electron density functional theory. M@B38 (M = Sc, Y, Ti) possess endohedral structures as their lowest energy structures, while Nb, Fe, Co and Ni atoms favor the coordination of B38 fullerenes in an exohedral manner. Sizable HOMO-LUMO gaps and high binding energies imply the viability of M@B38 towards experimental realization. The distributions of electron density and frontier orbitals are analyzed in detail. The analysis of vertical ionization potential and vertical electron affinity indicates that M@B38 are good electron acceptors and bad electron donors.
authors.affiliation: School of Physics and Material Science, Anhui University, Hefei 230601, Anhui, P. R. China. qllufd@vip.sina.com.
authors.forename: Qi Liang
authors.initials: QL
authors.lastname: Lu
authors.forename: Qi Quan
authors.initials: QQ
authors.lastname: Luo
authors.forename: Yi De
authors.initials: YD
authors.lastname: Li
authors.forename: Shou Guo
authors.initials: SG
authors.lastname: Huang