Au42: a possible ground-state noble metallic nanotube.
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.
Wang
Jing
J
Department of Physics, and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050016, Hebei, China.
Ning
Hua
H
Ma
Qing-Min
QM
Liu
Ying
Y
Li
You-Cheng
YC
D004583:Electrons; D006046:Gold / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D043942:Nanotubes / Q000737:chemistry*; D011789:Quantum Theory
D006046:Gold