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Dichlorosilane adsorption on the Al, Ga, and Zn-doped fullerenes

Sadeghi, M ; Sharif University of Technology | 2022

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  1. Type of Document: Article
  2. DOI: 10.1007/s00706-022-02926-8
  3. Publisher: Springer , 2022
  4. Abstract:
  5. Density functional theory calculations are utilized for probing the effect of doping Al, Ga, and Zn atoms on the sensing performance of a C60 fullerene in detecting the dichlorosilane (DS) gas. We predicted that the interaction of pure C60 with DS is physisorption, and the sensing response (SR) of C60 is 8.6. The adsorption energy of DS changes from − 21.4 to − 84.4, − 86.7, and − 90.7 kJ/mol, by doping the Al, Ga, and Zn metals, respectively. Also, the corresponding SR meaningfully rises to 33.7, 52.3, and 92.9, indicating that the Zn transition metal much more increases the sensitivity of fullerene compared to the Al and Ga metals. Our theoretical results further support the fact that the metal@C60 nanostructures have practical applications. Graphical abstract: [Figure not available: see fulltext.] © 2022, Springer-Verlag GmbH Austria, part of Springer Nature
  6. Keywords:
  7. C60 fullerene ; Density functional theory ; Dichlorosilane ; Electronic characteristics ; Sensors
  8. Source: Monatshefte fur Chemie ; Volume 153, Issue 5-6 , 2022 , Pages 427-434 ; 00269247 (ISSN)
  9. URL: https://link.springer.com/article/10.1007/s00706-022-02926-8