title: Structure and stability of tube and cage Ge60H60.
abstract: A tube Ge(60)H(60) isomer in D(5d) symmetry with fused five-membered rings located at the ends of the tube is more stable than the fullerene-like I(h) cage isomer at the B3LYP/cc-pVDZ level of theory. Introducing endo Ge-H bonds increases the stability of both cage and tube isomers. The most stable tube isomer can admit six endo Ge-H bonds. The cage isomer can admit 10-12 endo Ge-H bonds (H(10)@Ge(60)H(50) and H(12)@Ge(60)H(48)), and they also represent the most stable Ge(60)H(60) isomers. The stability order and structural patterns of Ge(60)H(60) are the same as those found for the corresponding Si(60)H(60) isomers. Moreover, it is found that the 6-31G(d,p) basis set fails to predict the relative energies of the Ge(60)H(60) isomers and the Ge(6)H(6) isomers.
authors.affiliation: School of Chemistry and Materials Science, Shanxi Normal University, Linfen, 041004, China.
authors.forename: Jianfeng
authors.initials: J
authors.lastname: Jia
authors.forename: Yan-Ni
authors.initials: YN
authors.lastname: Lai
authors.forename: Hai-Shun
authors.initials: HS
authors.lastname: Wu
authors.forename: Haijun
authors.initials: H
authors.lastname: Jiao