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Engineering the Electronic Structure of Single‐Walled Carbon Nanotubes by Chemical Functionalization
Author(s) -
Zhao Jijun,
Chen Zhongfang,
Zhou Zhen,
Park Hyoungki,
Schleyer Paul von Ragué,
Lu Jian Ping
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200400593
Subject(s) - surface modification , carbon nanotube , materials science , nanotechnology , selective chemistry of single walled nanotubes , electronic structure , density functional theory , chemical modification , fermi level , nanotube , chemical engineering , optical properties of carbon nanotubes , chemistry , computational chemistry , polymer chemistry , physics , quantum mechanics , engineering , electron
Nanotube sidewall opening : The functionalization of single‐walled carbon nanotubes (SWCNTs) by addition of CCl 2 and NCOOC 2 H 5 groups to the sidewalls has been investigated computationally using density functional theory. The SWCNT electronic structures near the Fermi level are only changed slightly by functionalization at low modification ratios. However, at higher ratios, the metallic SWCNTs become nonmetallic (see graphic).