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Engineering the Electronic Structure of Single-Walled Carbon Nanotubes by Chemical Functionalization

✍ Scribed by Jijun Zhao; Zhongfang Chen; Zhen Zhou; Hyoungki Park; Paul von Ragué Schleyer; Jian Ping Lu

Publisher: John Wiley and Sons
Year: 2005
Tongue: English
Weight: 123 KB
Volume: 6
Category: Article
ISSN: 1439-4235
DOI: 10.1002/cphc.200400593

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## Abstract The structures and electronic properties for C~36~ encapsulated in four single‐wall armchair carbon nanotubes (C~36~@(__n__,__n__), __n__=6‐9) were calculated using ab initio self‐consistent field crystal orbital method based on density functional theory. The calculations show that the