Abstract:
:In this work, we perform a comprehensive theoretical study on adsorption of representative 10-electron molecules H2O, CH4 and NH3 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 NH3, 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.
journal_name
R Soc Open Scijournal_title
Royal Society open scienceauthors
Li D,Wang F,Zhang Z,Jiang W,Zhu Y,Wang Z,Zhang RQdoi
10.1098/rsos.190727subject
Has Abstractpub_date
2019-08-14 00:00:00pages
190727issue
8issn
2054-5703pii
rsos190727journal_volume
6pub_type
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journal_title:Royal Society open science
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journal_title:Royal Society open science
pub_type: 杂志文章
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