ZnO Nanocrystal-Based Chloroform Detection: Density Functional Theory (DFT) Study
Ammar, H. Y.; H.M. Badran; Fouad, H.M.; Alothman, Othman Y.; Umar, Ahmad;
Abstract
We investigated the detection of chloroform (CHCl3) using ZnO nanoclusters via density
functional theory calculations. The e ects of various concentrations of CHCl3, as well as the deposition
of O atoms, on the adsorption over ZnO nanoclusters were analyzed via geometric optimizations.
The calculated di erence between the highest occupied molecular orbital and the lowest unoccupied
molecular orbital for ZnO was 4.02 eV. The most stable adsorption characteristics were investigated
with respect to the adsorption energy, frontier orbitals, elemental positions, and charge transfer. The
results revealed that ZnO nanoclusters with a specific geometry and composition are promising
candidates for chloroform-sensing applications.
functional theory calculations. The e ects of various concentrations of CHCl3, as well as the deposition
of O atoms, on the adsorption over ZnO nanoclusters were analyzed via geometric optimizations.
The calculated di erence between the highest occupied molecular orbital and the lowest unoccupied
molecular orbital for ZnO was 4.02 eV. The most stable adsorption characteristics were investigated
with respect to the adsorption energy, frontier orbitals, elemental positions, and charge transfer. The
results revealed that ZnO nanoclusters with a specific geometry and composition are promising
candidates for chloroform-sensing applications.
Other data
| Title | ZnO Nanocrystal-Based Chloroform Detection: Density Functional Theory (DFT) Study | Authors | Ammar, H. Y.; H.M. Badran ; Fouad, H.M. ; Alothman, Othman Y.; Umar, Ahmad | Keywords | nanocrystal; ZnO; density of states; optical and electrical properties | Issue Date | 19-Nov-2019 | Publisher | MDPI | Journal | Coatings | Volume | 9 | Issue | 11 | Start page | 769 | ISSN | 2079-6412 | DOI | 10.3390/coatings9110769 |
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