Premium
Computational Studies of Carbon Nanotube–Hydrocarbon Bond Strengths at Nanotube Ends: Effect of Link Heteroatom and Hydrocarbon Structure
Author(s) -
Gustavsson Simon,
Rosén Arne,
Grennberg Helena,
Bolton Kim
Publication year - 2004
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200306033
Subject(s) - zigzag , hydrocarbon , carbon nanotube , heteroatom , nanotube , density functional theory , bond length , atom (system on chip) , chemistry , materials science , crystallography , computational chemistry , nanotechnology , molecule , organic chemistry , ring (chemistry) , geometry , computer science , embedded system , mathematics
Semiempirical and density functional electronic structure theory methods were used to study SWNT‐XR bond strengths, where the single‐walled carbon nanotube (SWNT) had an armchair or zigzag structure, the link heteroatom X was O, N(H), or S and the hydrocarbon chain R was CH 2 CH 3 , CH(OH)CH 3 , CHCH 2 , or CH(CF 3 )CH 3 . In all systems the hydrocarbon was bonded to the end of the nanotube. The SWNT‐XR bond (that is, the bond joining the link atom to the hydrocarbon) is more than 0.4 eV stronger for armchair than for zigzag nanotubes with the same diameters, irrespective of whether O, N, or S are used as link atoms or whether OH, CC, or CF 3 groups are present in the hydrocarbon chain. This raises the possibility for selective manipulation of armchair/zigzag nanotubes using a variety of link atoms and hydrocarbon structures. The SWNT‐OCH(CF 3 )CH 3 bond is weaker than the SWNT‐OCH 2 CH 3 bond (for both armchair and zigzag nanotubes), while inclusion of a double bond in the ethyl chain increases the bond strengths. Also, SWNT‐SCH 2 CH 3 and SWNT‐N(H)CH 2 CH 3 bonds are stronger than SWNT‐OCH 2 CH 3 bonds.