Open AccessExtraordinarily Long-Ranged Structural Relaxation in Defective Achiral Carbon Nanotubes
Author(s) -
Michael Hunt,
Stewart J. Clark
Publication year - 2012
Publication title -
physical review letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.688
H-Index - 673
eISSN - 1079-7114
pISSN - 0031-9007
DOI - 10.1103/physrevlett.109.265502
Subject(s) - carbon nanotube , materials science , relaxation (psychology) , ab initio , dangling bond , density functional theory , ab initio quantum chemistry methods , chemical physics , carbon fibers , molecular physics , computational chemistry , nanotechnology , molecule , chemistry , composite material , psychology , social psychology , organic chemistry , silicon , composite number , metallurgy
We present a systematic ab initio density functional theory–based study which demonstrates that even one of the simplest defects in single-wall carbon nanotubes, the reconstructed monovacancy (a pentagonal ring and a single dangling bond known as a 5-1db defect), leads to extraordinarily long-ranged structural distortions. We show that relaxation due to reconstruction can only be modeled accurately through a careful selection of boundary conditions and an appropriately long nanotube fragment
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