Stabilities and Electronic Properties of Ice Nanotube Encapsulated in Single-wall Carbon Nanotube

✍ Scribed by Baohua Yang; Aihua Zhang; Lin Li

• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 181 KB
• Volume: 28
• Category: Article
• ISSN: 0256-7660
• DOI: 10.1002/cjoc.201090188

✦ Synopsis

Abstract

The one‐dimensional n‐gon ice nanotube and its hybrid structure n‐gon@(m,n) are investigated using ab initio self‐consistent‐field crystal orbital method based on density functional theory. The study focused on the stabilities and electronic properties of ice tube and n‐gon@(m,n) complex. The results show that the pentagon and hexagon ice tubes are most stable and all the tubes are semiconductor with the band gap of −6 eV for the isolated ice nanotube. For the complex n‐gon@(m,n), the interwall spacing between the carbon nanotube and ice tube plays an important role in the stabilities of resultant structures. The most stable complex has optimum interwall spacing which is close to the van der Waals distance. The frontier energy bands of n‐gon@(m,n) complex are mainly derived from carbon nanotube and encapsulation of ice tube can not modulate the electronic properties of CNT.