Full Article: PDF
Scientific Object Identifier: http://s-o-i.org/1.1/TAS-09-77-59
DOI: https://dx.doi.org/10.15863/TAS.2019.09.77.59
Language: English
Citation: Al-Sukkry, L. M., Abo Nasriya A. H. (2019). DFT Investigation of CH2O adsorption on pristine and doped Fullerene C32. ISJ Theoretical & Applied Science, 09 (77), 337-340. Soi: http://s-o-i.org/1.1/TAS-09-77-59 Doi: https://dx.doi.org/10.15863/TAS.2019.09.77.59 |
Pages: 337-340
Published: 30.09.2019
Abstract: By using Density Functional Theory (DFT), study the electron properties of the fullerene C32 molecules adsorbed with gas (CH2O). The gas has been placed on the Fullerenes surface in two forms. The first form, the central atom of gas vertically on one of the carbon atom for C32 molecule, vertically on one of the phosphorus atom for (C30P2) molecule and vertically on one of the nitrogen atom for (C30N2) molecule. The second form is at the center of the hexagonal ring of carbon atoms of pristine fullerene (C32), the center of the hexagonal ring of (C30P2) molecule and center of the hexagonal ring of (C30N2) molecule using the functional (B3LYP) and the basis set 6-31G (d, p). The results show that, the lowest adsorption energy obtained by gas adsorption with the molecule (C30P2) at the first form and the value of (-0.128 eV) and (C30N2) at the second form and the value of (-0.118 eV) through these result can be considered these cases gas sensors to detect gas (CH2O). The rest of the cases are also can be used as sensors.
Key words: Fullerene, gas adsorption, density functional theory, HOMO and LUMO, sensors.
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