Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/246272
COMPARTIR / EXPORTAR:
logo share SHARE logo core CORE BASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE

Invitar a revisión por pares abierta
Título

Optical response of silver clusters and their hollow shells from linear-response TDDFT

AutorKoval, Peter CSIC ORCID; Marchesin, Federico CSIC; Foerster, D.; Sánchez-Portal, Daniel CSIC ORCID
Fecha de publicación2016
EditorIOP Publishing
CitaciónJournal of Physics: Condensed Matter 28(21): 214001 (2016)
ResumenWe present a study of the optical response of compact and hollow icosahedral clusters containing up to 868 silver atoms by means of time-dependent density functional theory. We have studied the dependence on size and morphology of both the sharp plasmonic resonance at 3–4 eV (originated mainly from sp-electrons), and the less studied broader feature appearing in the 6–7 eV range (interband transitions). An analysis of the effect of structural relaxations, as well as the choice of exchange correlation functional (local density versus generalised gradient approximations) both in the ground state and optical response calculations is also presented. We have further analysed the role of the different atom layers (surface versus inner layers) and the different orbital symmetries on the absorption cross-section for energies up to 8 eV. We have also studied the dependence on the number of atom layers in hollow structures. Shells formed by a single layer of atoms show a pronounced red shift of the main plasmon resonances that, however, rapidly converge to those of the compact structures as the number of layers is increased. The methods used to obtain these results are also carefully discussed. Our methodology is based on the use of localised basis (atomic orbitals, and atom-centered and dominant-product functions), which bring several computational advantages related to their relatively small size and the sparsity of the resulting matrices. Furthermore, the use of basis sets of atomic orbitals also allows the possibility of extending some of the standard population analysis tools (e.g. Mulliken population analysis) to the realm of optical excitations. Some examples of these analyses are described in the present work.
DescripciónarXiv:1512.02104v2
Versión del editorhttps://doi.org/10.1088/0953-8984/28/21/214001
URIhttp://hdl.handle.net/10261/246272
DOI10.1088/0953-8984/28/21/214001
ISSN1361-648X
Aparece en las colecciones: (CFM) Artículos




Ficheros en este ítem:
Fichero Descripción Tamaño Formato
optirespo.pdf6,14 MBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo

CORE Recommender

SCOPUSTM   
Citations

22
checked on 28-mar-2024

WEB OF SCIENCETM
Citations

23
checked on 22-feb-2024

Page view(s)

45
checked on 28-mar-2024

Download(s)

46
checked on 28-mar-2024

Google ScholarTM

Check

Altmetric

Altmetric


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.