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The Study of Band Structure of Graphite Intercalation Compound Containing Sodium Calculated Using Density Functional Theory

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dc.ConferencedateJAN 31-FEB 01, 2015
dc.ConferencelocationINDONESIA
dc.Conferencename3rd International Conference on Science & Engineering in Mathematics, Chemistry and Physics (SciTech)
dc.contributor.authorRosli, ANen_US
dc.contributor.authorWahab, IFen_US
dc.contributor.authorZabidi, NAen_US
dc.contributor.authorAbu Kassim, Hen_US
dc.date.accessioned2024-05-29T02:49:46Z
dc.date.available2024-05-29T02:49:46Z
dc.date.issued2015
dc.description.abstractSodium intercalation in graphite (GIC-Na) was investigated by the first principle calculation. The structure of GIC-Na was calculated using density functional theory (DFT) with the aid of CASTEP module of Material Studio. The exchange correlation functional has been treat by local density approximation (LDA) and generalized gradient approximation (GGA). It was shown that, unlike potassium GIC and lithium GIC, the band gap of GIC-Na was not induced and has same value of band gap with bulk graphite.
dc.identifier.doi10.1088/1742-6596/622/1/012049
dc.identifier.issn1742-6588
dc.identifier.scopusWOS:000358132000049
dc.identifier.urihttps://oarep.usim.edu.my/handle/123456789/10929
dc.identifier.volume622
dc.languageEnglish
dc.language.isoen_US
dc.publisherIOP Publishing Ltden_US
dc.relation.ispartof3rd International Conference On Science & Engineering In Mathematics, Chemistry And Physics 2015 (Scitech 2015)
dc.sourceWeb Of Science (ISI)
dc.subjectdensity functional theoryen_US
dc.subjectgraphite intercalation compounden_US
dc.subjectNaen_US
dc.titleThe Study of Band Structure of Graphite Intercalation Compound Containing Sodium Calculated Using Density Functional Theory
dc.typeProceedings Paperen_US
dspace.entity.typePublication

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