Ab initio studies of quasi-one-dimensional pentagon and hexagon ice nanotubes

Authors

Jaeil Bai, University of Nebraska-LincolnFollow
C.-R. Su, Tsinghua University, Beijing, China
R. D. Parra, DePaul UniversityFollow
Xiao Cheng Zeng, University of Nebraska-LincolnFollow
H. Tanaka, Okayama UniversityFollow
K. Koga, Cornell University Law SchoolFollow
J.-M. Li, Tsinghua University

Date of this Version

3-1-2003

Comments

Published by American Institute of Physics. J. Chem. Physics VOLUME 118, NUMBER 9, 1 MARCH 2003. ©2003 American Institute of Physics. Permission to use. http://jcp.aip.org/.

Abstract

Ab initio plane-wave total-energy calcuation is carried out to study the relative stability of the quasi-one-dimensional (Q1D) pentagon and hexagon ice nanotubes. Electronic structure calculations indicate the two Q1D ice nanotubes have nearly the same band structures and energy bandgap as those of proton-ordered bulk ice I_h . Ab initio molecular-orbital and density-functional theory calculations, as well as three classical potential models of water, are also employed to investigate the relative stability of the pentagon and hexagon water clusters (H₂O) ₃₀, (H₂O) ₆₀ , and (H₂O) ₁₂₀ . Clusters of this kind can serve to bridge the gap between the small polygonal water rings and the infinitely long Q1D polygon ice nanotubes. It is found that the polygon water prisms with the size (H₂O) ₁₂₀ begin to show the relative energetic behavior of the infinitely long polygon ice nanotubes.