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Clusters of GaAs prepared by quantum mechanical DFT and the nanowire raman spectra

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dc.citedby3
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.accessioned2024-05-29T01:54:37Z
dc.date.available2024-05-29T01:54:37Z
dc.date.issued2013
dc.description.abstractWe studied the clusters of GaAs by using the density functional theory simulation to optimize the structure. We determined the binding energy, bond lengths, Fermi energy and vibrational frequencies for all of the clusters. We use the Raman data of nanowires of GaAs to compare our calculated values with the experimental values of the vibrational frequencies. The nanowire of GaAs gives a Raman line at 256 cm-1 whereas in the bipyramidal Ga 2As3 the calculated value is 256.33 cm-1. Similarly 285 cm-1 found in the experimental Raman data agrees with 286.21 cm-1 found in the values calculated for Ga2As 2 (linear) showing that linear bonds occur in the nanowire. The GaAs is found in two structures zinc-blend as well as wurtzite structures. In the nanowire mixed structures as well as clusters are formed.en_US
dc.description.natureFinal
dc.identifier.epage1814
dc.identifier.issn0126-6039
dc.identifier.issue12
dc.identifier.scopus2-s2.0-84892158373
dc.identifier.scopusWOS:000327586100019
dc.identifier.spage1811
dc.identifier.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84892158373&partnerID=40&md5=7ef2b7cb38d6315d6ba816fade933a2a
dc.identifier.urihttps://www.ukm.my/jsm/pdf_files/SM-PDF-42-12-2013/19%20Ahmad%20Nazrul%20Rosli.pdf
dc.identifier.urihttps://oarep.usim.edu.my/handle/123456789/9493
dc.identifier.volume42
dc.languageEnglish
dc.language.isoen_USen_US
dc.publisherUniv Kebangsaan Malaysiaen_US
dc.relation.ispartofSains Malaysianaen_US
dc.sourceScopus
dc.subjectClusteren_US
dc.subjectDFTen_US
dc.subjectGaAsen_US
dc.subjectRaman spectraen_US
dc.subjectVibrational frequenciesen_US
dc.subjectcluster analysisen_US
dc.subjectFourier transformen_US
dc.subjectoptimizationen_US
dc.subjectquantum mechanicsen_US
dc.subjectRaman spectroscopyen_US
dc.subjectvibrationen_US
dc.titleClusters of GaAs prepared by quantum mechanical DFT and the nanowire raman spectraen_US
dc.typeArticleen_US
dspace.entity.typePublication

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