Infrared spectrum and STM images of cyclohexene-2-ethanamine: First principle investigation

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dc.citation.epage147en_US
dc.citation.issueNumber1-3en_US
dc.citation.spage144en_US
dc.citation.volumeNumber886en_US
dc.contributor.authorİzgi, T.en_US
dc.contributor.authorAktürk, E.en_US
dc.contributor.authorGülseren, O.en_US
dc.contributor.authorŞenyel, M.en_US
dc.date.accessioned2015-07-28T11:58:13Z
dc.date.available2015-07-28T11:58:13Z
dc.date.issued2008en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstracthe vibrational properties of cyclohexene-2-ethanamine molecule are studied by both theoretically and experimentally. The theoretical calculations are performed using density functional perturbation theory (DFPT) based on plane wave pseudopotential method while the experimental technique is infrared (IR) spectroscopy. We also present the results of theoretical calculation of STM images for electron density of the cyclohexene-2-ethanamine. Our results also show that DFPT can be applied to the molecular systems in GGA approximation by comparing experimental and other commercial theoretical methods.en_US
dc.description.provenanceMade available in DSpace on 2015-07-28T11:58:13Z (GMT). No. of bitstreams: 1 10.1016-j.molstruc.2007.11.010.pdf: 419458 bytes, checksum: e6b481a40a2fec8ccf3df252803d30b4 (MD5)en
dc.identifier.doi10.1016/j.molstruc.2007.11.010en_US
dc.identifier.issn1872-8014
dc.identifier.urihttp://hdl.handle.net/11693/11635
dc.language.isoEnglishen_US
dc.publisherElsevieren_US
dc.relation.isversionofhttp://dx.doi.org/10.1016/j.molstruc.2007.11.010en_US
dc.source.titleJournal of Molecular Structureen_US
dc.subjectCyclohexene-2-ethanamineen_US
dc.subjectPlane Waveen_US
dc.subjectIr Spectrumen_US
dc.subjectStm Imagesen_US
dc.subjectDfpten_US
dc.titleInfrared spectrum and STM images of cyclohexene-2-ethanamine: First principle investigationen_US
dc.typeArticleen_US

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