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DFT calculation of vibrations in the clusters of zinc and oxygen atoms

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dc.citedby2
dc.contributor.affiliationsFaculty of Science and Technology
dc.contributor.affiliationsUniversiti Sains Islam Malaysia (USIM)
dc.contributor.affiliationsUniversity of Malaya (UM)
dc.contributor.authorRosli A.N.en_US
dc.contributor.authorKassim H.A.en_US
dc.contributor.authorShrivastava K.N.en_US
dc.date.accessioned2024-05-29T01:59:30Z
dc.date.available2024-05-29T01:59:30Z
dc.date.issued2013
dc.description.abstractThe nanometer size clusters are often present in ZnO. We have calculated the vibrational frequencies of zinc oxide by using the density-functional theory. We synthesized clusters of ZnO starting with ZnOn and continue with Zn2On, Zn3On and Zn4On with n = 1, 2, 3 and 4. By minimizing the energy of the Schr�dinger equation, we found the bond lengths and the vibrational frequencies of each cluster. These calculated data are compared to the experimentally measured Raman spectra of ZnO4 to identify the clusters which exist in this material. The density-functional theory in the local density approximation (LDA) is used with double numerical basis set. From this calculation, we find that the bond length for the cluster of ZnO 4 with tetrahedral symmetry (Td) is 1.923 � and the vibrational frequencies are 94.4 cm-1 and 440.4 cm-1 with degeneracy of 3 each. We have made several clusters using zinc and oxygen atoms and have calculated the vibrational frequencies, degeneracies and intensities in each case.
dc.description.natureFinalen_US
dc.identifier.epage654
dc.identifier.issn1266039
dc.identifier.issue5
dc.identifier.scopus2-s2.0-84876360958
dc.identifier.spage649
dc.identifier.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84876360958&partnerID=40&md5=fd0f17bf4bf3d280073e221e5079713a
dc.identifier.urihttps://oarep.usim.edu.my/handle/123456789/10065
dc.identifier.volume42
dc.languageEnglish
dc.language.isoen_US
dc.relation.ispartofSains Malaysiana
dc.sourceScopus
dc.subjectClusteren_US
dc.subjectDensity functional theoryen_US
dc.subjectRaman spectrum, vibrational frequencyen_US
dc.subjectZnOen_US
dc.subjectcluster analysisen_US
dc.subjectoxygenen_US
dc.subjectRaman spectroscopyen_US
dc.subjectsymmetryen_US
dc.subjectvibrationen_US
dc.subjectzincen_US
dc.titleDFT calculation of vibrations in the clusters of zinc and oxygen atoms
dc.typeArticleen_US
dspace.entity.typePublication

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