title: Alkali Halide Nanotubes: Structure and Stability.
abstract: Accurate density functional theory (DFT) and coupled-cluster (CCSD) calculations on a series of (LiF)n=2,36neutral 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 other alkali halides (e.g., NaCl and KBr) suggests that this geometry may be widely implemented in material sciences.
authors.affiliation: Chemistry Department, Texas A&M University, College Station, Texas 77843, United States.
authors.forename: Francisco A
authors.initials: FA
authors.lastname: Fernandez-Lima
authors.affiliation: Chemistry Institute, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brazil.
authors.forename: Aline Verônica
authors.initials: AV
authors.lastname: Henkes
authors.affiliation: Physics Department, Pontifícia Universidade Catolica, Rio de Janeiro, Brazil.
authors.forename: Enio F
authors.initials: EF
authors.lastname: da Silveira
authors.affiliation: Chemistry Institute, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brazil.
authors.forename: Marco Antonio Chaer
authors.initials: MA
authors.lastname: Nascimento