The nature of small molecules adsorbed on defective carbon nanotubes
In this work, we perform a comprehensive theoretical study on adsorption of representative 10-electron molecules H O, CH and NH onto defective single-walled carbon nanotubes. Results of adsorption energy and charge transfer reveal the existence of both chemical adsorption (CA) and physical adsorptio...
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Published in | Royal Society open science Vol. 6; no. 8; p. 190727 |
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Main Authors | , , , , , , |
Format | Journal Article |
Language | English |
Published |
England
The Royal Society
01.08.2019
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Subjects | |
Online Access | Get full text |
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Summary: | In this work, we perform a comprehensive theoretical study on adsorption of representative 10-electron molecules H
O, CH
and NH
onto defective single-walled carbon nanotubes. Results of adsorption energy and charge transfer reveal the existence of both chemical adsorption (CA) and physical adsorption (PA). While PA processes are common for all molecules, CA could be further achieved by the polar molecule NH
, whose lone-pair electrons makes it easier to be bonded with the defective nanotube. Our systematic work could contribute to the understanding on intermolecular interactions and the design of future molecular detectors. |
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Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 These authors contributed equally to this work. Electronic supplementary material is available online at https://dx.doi.org/10.6084/m9.figshare.c.4596242. This article has been edited by the Royal Society of Chemistry, including the commissioning, peer review process and editorial aspects up to the point of acceptance. |
ISSN: | 2054-5703 2054-5703 |
DOI: | 10.1098/rsos.190727 |