DFT Studies of Single Lithium Adsorption on Coronene.
Density functional theory (DFT) calculations were performed to study the adsorption of neutral and cationic forms of single lithium (Li) on representative original and each of oxygen/sulfur-terminated coronene monolayer surfaces. First, the monolayers of coronene structures were prepared. Next, Li/L...
| Publicado en: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 73; no. 8; pp. 685 - 692 |
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| Autores principales: | , , |
| Formato: | Artículo |
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De Gruyter
Aug2018
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=131059916&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 131059916 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 09320784 FL07 jtl: Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences issn: 09320784 maglogo: N pubinfo: dt: Aug2018 vid: 73 iid: 8 pid: 1734 pub: De Gruyter artinfo: ui: 131059916 10.1515/zna-2017-0458 ppf: 685 ppct: 7 formats: tig: atl: DFT Studies of Single Lithium Adsorption on Coronene. aug: au: Harismah, Kun Mirzaei, Mahmoud Moradi, Reza affil: Department of Chemical Engineering, Faculty of Engineering, Universitas Muhammadiyah Surakarta, Surakarta, Indonesia Bioinformatics Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran, Fax: +98 31 36680011 Young Researchers and Elite Club, Arak Branch, Islamic Azad University, Arak, Iran su: Lithium Adsorption (Chemistry) Polycyclic aromatic compounds Density functional theory Molecular orbitals sug: subj: Lithium Adsorption (Chemistry) Polycyclic aromatic compounds Density functional theory Molecular orbitals keyword: Adsorption Coronene Density Functional Theory ab: Density functional theory (DFT) calculations were performed to study the adsorption of neutral and cationic forms of single lithium (Li) on representative original and each of oxygen/sulfur-terminated coronene monolayer surfaces. First, the monolayers of coronene structures were prepared. Next, Li/Li adsorptions were investigated on the surfaces of the already optimised coronene models. The results indicate that the singular coronene models can be considered as appropriate surfaces for Li/Li adsorption, with stronger Li adsorption. Localisations of LI/Li species were carefully examined at the central carbon zone of the monolayer surface; however, only one model showed discrepancy by getting localised at the monolayer edge. Energy levels and distribution patters for the molecular orbitals indicate the effects of atomic terminations and Li/Li adsorptions, in which the singular and Li-adsorbed models reveal identical results. Atomic-scale nuclear quadrupole resonance (NQR) properties were also evaluated, with the results indicating that the atomic properties can determine the major electronic properties for applying the coronene structure for specific applications. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2018 holdings: @attributes: islocal: N |
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