title: Au42: a possible ground-state noble metallic nanotube.
abstract: A large hollow tubelike Au(42) is predicted as a new ground-state configuration based on the scalar relativistic density functional theory. The shape of this new Au(42) cluster is similar to a (5,5) single-wall gold nanotube, the two ends of which are capped by half of a fullerenelike Au(32). In the same way, a series of Au(n) (n = 37, 42, 47, 52, 57, 62, 67, 72, ..., Delta n = 5) tubelike structures has been constructed. The highest occupied molecular orbital-lowest unoccupied molecular orbital gaps suggested a significant semiconductor-conductor alternation in n is an element of [32,47]. Similar to the predictions and speculation of Daedalus [D. E. H. Jones, New Sci. 32, 245 (1966); E. Osawa, Superaromaticity (Kagaku, Kyoto, 1970), Vol. 25, pp. 854-863; Z. Yoshida and E. Osawa, Aromaticity Chemical Monograph (Kagaku Dojin, Kyoto, Japan, 1971), Vol. 22, pp. 174-176; D. A. Bochvar and E. G. Gal'pern, Dokl. Akad. Nauk SSSR 209, 610 (1973)], here a large hollow ground-state gold nanotube was predicted theoretically.
authors.affiliation: Department of Physics, and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050016, Hebei, China.
authors.forename: Jing
authors.initials: J
authors.lastname: Wang
authors.forename: Hua
authors.initials: H
authors.lastname: Ning
authors.forename: Qing-Min
authors.initials: QM
authors.lastname: Ma
authors.forename: Ying
authors.initials: Y
authors.lastname: Liu
authors.forename: You-Cheng
authors.initials: YC
authors.lastname: Li
mesh_terms: D004583:Electrons; D006046:Gold / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D043942:Nanotubes / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D006046:Gold