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A theoretical study of the dihydrogen molecule confined inside carbon nanotubes
Author(s) -
Gtari Wiem Felah,
Tangour Bahoueddine
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24474
Subject(s) - carbon nanotube , molecule , density functional theory , computational chemistry , materials science , nanotube , work (physics) , nanotechnology , chemical physics , chemistry , molecular physics , physics , thermodynamics , organic chemistry
The aim of this work is to better understand the interaction between the confined dihydrogen molecule and armchair (2,2), (3,3) (4,4), (5,5), and (6,6) single‐walled carbon nanotubes (SWNT) using Restricted Hartree–Fock (RHF) and Density Functional Theory (DFT) methods using B3LYP and CAM‐B3LYP functionals. Depending on the calculation method and its orientation inside the nanotube, H 2 binds differently. We found that HH bond length increases when H 2 is trapped in CNT (2,2) and decreases for CNT (3,3) and (4,4). The characteristics of confined H 2 in (5,5) and (6,6) nanotubes are similar to H 2 in a free state. © 2013 Wiley Periodicals, Inc.