Alkali Halide Nanotubes: Structure and Stability.
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ABSTRACT:
SUBMITTER: Fernandez-Lima FA
PROVIDER: S-EPMC3873780 | biostudies-literature | 2012 Mar
REPOSITORIES: biostudies-literature
Publications
Alkali Halide Nanotubes: Structure and Stability.
Fernandez-Lima Francisco A FA Henkes Aline Verônica AV da Silveira Enio F EF Nascimento Marco Antonio Chaer MA
The journal of physical chemistry. C, Nanomaterials and interfaces 20120301 8
Accurate density functional theory (DFT) and coupled-cluster (CCSD) calculations on a series of (LiF) <i><sub>n</sub></i><sub>=2,36</sub> neutral clusters suggest that nanotube structures with hexagonal and octagonal transversal cross sections show stability equal to or greater than that of the typical cubic form of large LiF crystals. The nanotube stability was further corroborated by quantum dynamic calculations at room temperature. The fact that stable nanotube structures were also found for ...[more]
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