FIRST-PRINCIPLES STUDY OF CARBON NANOTUBE SOLID-STATE PACKINGS

Citation
Jc. Charlier et al., FIRST-PRINCIPLES STUDY OF CARBON NANOTUBE SOLID-STATE PACKINGS, Europhysics letters, 29(1), 1995, pp. 43-48
Citations number
32
Categorie Soggetti
Physics
Journal title
ISSN journal
02955075
Volume
29
Issue
1
Year of publication
1995
Pages
43 - 48
Database
ISI
SICI code
0295-5075(1995)29:1<43:FSOCNS>2.0.ZU;2-F
Abstract
In the framework of the density functional theory, we study the energe tics and geometry of three-dimensional solids made of single-shell car bon nanotubes. Amongst the investigated forms, a hexagonal packing wit h an interdistance of 3.14 Angstrom between the tubes is found to be t he most stable. We find that the matching of atomic positions between nearest-neighbour tubules is an important contribution to the intertub ule cohesive energy, and we explore the consequences of this fact on p acking of non-hexagonal tubules. The ab initio calculation of the elec tronic properties of our most stable hexagonal packing reveals that th e zero-gap feature of the isolated tubule could eventually be conserve d in solid-state environment.