The nature of small molecules adsorbed on defective carbon nanotubes | Zendy

Danhui Li | Zendy; Fengting Wang | Zendy; Zhiyuan Zhang | Zendy; Wanrun Jiang | Zendy; Yu Zhu | Zendy; Zhigang Wang | Zendy; Ruiqin Zhang | Zendy

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The nature of small molecules adsorbed on defective carbon nanotubes

Author(s) -

Danhui Li,

Fengting Wang,

Zhiyuan Zhang,

Wanrun Jiang,

Yu Zhu,

Zhigang Wang,

Ruiqin Zhang

Publication year - 2019

Publication title -

royal society open science

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.84

H-Index - 51

ISSN - 2054-5703

DOI - 10.1098/rsos.190727

Subject(s) - adsorption , carbon nanotube , intermolecular force , chemical physics , molecule , lone pair , materials science , chemical polarity , nanotechnology , nanotube , polar , carbon nanotube quantum dot , work (physics) , electron , carbon fibers , computational chemistry , chemistry , organic chemistry , physics , thermodynamics , composite number , composite material , quantum mechanics , astronomy

In this work, we perform a comprehensive theoretical study on adsorption of representative 10-electron molecules H 2 O, CH 4 and NH 3 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 3 , 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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