title: Structure and stability of Mg-intercalated boron nanotubes and crystalline bundles.
abstract: First principles calculations based on density functional theory predict a highly selective adsorption site for Mg atoms and negligible preference for the growth of Mg islands on the tubular surface of Mg-intercalated (small diameter) boron nanotubes, thereby establishing the criterion for understanding the growth mechanism of single-walled boron nanotubes (SWBNTs) supported by magnesium. On the other hand, the Mg-SWBNT bundles can be considered as an 'electrostatic' bound system consisting of partially ionized Mg and partially ionized tubules. The metallic character of the tubular Mg-B bundles is then attributed to boron atoms forming a metallic wire, while the role of Mg atoms is limited in enhancing the stability of the crystalline bundles.
authors.affiliation: Department of Physics, Michigan Technological University, Houghton, MI 49931, USA.
authors.forename: Kah Chun
authors.initials: KC
authors.lastname: Lau
authors.forename: Roberto
authors.initials: R
authors.lastname: Orlando
authors.forename: Ravindra
authors.initials: R
authors.lastname: Pandey