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Envelope molecular-orbital theory of extended systems. I. Electronic states of organic quasilinear nanoheterostructures

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col.comunidadvinculadaComunidad científica colombianaes_CO
col.contrato0284-2008es_CO
col.date.proyecto2011-06
col.programa.colcienciasPrograma nacional de ciencias básicases_CO
col.tipo.espArtículos de investigaciónes_CO
dc.audienceAdministradores de ciencia y tecnologíaes_CO
dc.audienceInvestigadoreses_CO
dc.creatorArce Clavijo, Julio César
dc.creatorPerdomo Ortíz, A.
dc.creatorZambrano, Martha L.
dc.creatorMujica Martínez, Cesar A.
dc.creator.corporativoUniversidad del Valle, Univallees_CO
dc.creator.mailjularce@gmail.comes_CO
dc.date.accessioned2018-08-06T17:51:24Z
dc.date.available2018-08-06T17:51:24Z
dc.date.embargoEndinfo:eu-repo/date/embargoEnd/2024-01-31es_CO
dc.date.issued2011
dc.description.abstractA conceptually appealing and computationally economical course-grained molecular-orbital (MO) theory for extended quasilinear molecular heterostructures is presented. The formalism, which is based on a straightforward adaptation, by including explicitly the vacuum, of the envelope-function approximation widely employed in solid-state physics leads to a mapping of the three-dimensional single-particle eigenvalue equations into simple one-dimensional hole and electron Schrödinger-like equations with piecewise-constant effective potentials and masses. The eigenfunctions of these equations are envelope MO's in which the short-wavelength oscillations present in the full MO's, associated with the atomistic details of the molecular potential, are smoothed out automatically. The approach is illustrated by calculating the envelope MO's of high-lying occupied and low-lying virtual π states in prototypical nanometric heterostructures constituted by oligomers of polyacetylene and polydiacetylene. Comparison with atomistic electronic-structure calculations reveals that the envelope-MO energies agree very well with the energies of the π MO's and that the envelope MO's describe precisely the long-wavelength variations of the π MO's. This envelope MO theory, which is generalizable to extended systems of any dimensionality, is seen to provide a useful tool for the qualitative interpretation and quantitative prediction of the single-particle quantum states in mesoscopic molecular structures and the design of nanometric molecular devices with tailored energy levels and wavefunctions.es_CO
dc.description.isprojectnoes_CO
dc.description.projectid1106-452-21296es_CO
dc.description.projectnameControl cuántico de las propiedades electrónicas y de espín en nanoestructuras inorgánicas, orgánicas y biológicases_CO
dc.description.sponsorshipDepartamento Administrativo de Ciencia, Tecnología e Innovación [CO] Colcienciases_CO
dc.formatpdfes_CO
dc.format.extent2 páginases_CO
dc.identifier.doi10.1063/1.3559148.
dc.identifier.urihttps://repositorio.minciencias.gov.co/handle/20.500.14143/21671
dc.language.isoenges_CO
dc.relation.ispartofControl cuántico de las propiedades electrónicas y de espín en nanoestructuras inorgánicas, orgánicas y biológicas. La publicación completa está disponible en : <a href="http://repositorio.colciencias.gov.co:80/handle/11146/18424" target="blank">http://repositorio.colciencias.gov.co:80/handle/11146/18424</a>
dc.rightsinfo:eu-repo/semantics/embargoedAccesses_CO
dc.sourceThe Journal of Chemical Physics; Vol. 134, Issue 10; (2011)es_CO
dc.source.bibliographicCitationContiene 41 referencias bibliográficas. Véase el documento adjuntoes_CO
dc.subject.spinesQuímica cuántica
dc.subject.spinesQuímica física
dc.subject.spinesNúmeros cuánticos
dc.subject.spinesTeoría molecular
dc.subject.spinesModelos matemáticos
dc.subject.spinesElectrones -- Partículas
dc.titleEnvelope molecular-orbital theory of extended systems. I. Electronic states of organic quasilinear nanoheterostructureses_CO
dc.typeArtículo científicoes_CO
dc.type.driverinfo:eu-repo/semantics/articlees_CO
dc.type.hasversioninfo:eu-repo/semantics/publishedVersiones_CO
dspace.entity.typePublication

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