Symmetry lowering by cage doping in spherical superatoms: Evaluation of electronic and optical properties of 18-electron [email protected]12Ptn (n = 0-4) superatomic clusters from relativistic DFT calculations

Franck Gam, Ramiro Arratia-Perez, Samia Kahlal, Jean Yves Saillard, Alvaro Muñoz-Castro

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

Resumen

Attempts to expand the versatility of well defined clusters are a relevant issue in the design of building blocks for functional nanostructures. Here, we investigate the plausible formation of related structures from the emblematic highly symmetrical 18-e [[email protected]12] cluster. The calculated [[email protected]12Ptn] series, with n = 0, 1, 2, 3, and 4, show cohesion energies, HOMO-LUMO gap, adiabatic electron affinities (AEAs) and adiabatic ionization potentials (AIPs), indicating a relative stability to the parent cluster [[email protected]12] experimentally characterized, where clusters with n = 1 and n = 4 are suggested as the most stable with respect to oxidation. The resulting symmetry lowering away from the high icosahedral symmetry upon adding Pt atoms induces a sizable splitting of the frontiers shells, which in turn effectively modify the properties of the calculated clusters, as observed from calculated optical properties. The estimated absorption spectra show an interesting broadening effect of the absorption peaks, which appears as a useful approach for further design of broad black absorbers, which are able to absorb light in a wider range, with potential capabilities to enhance the efficiency of thin film solar cells and photocatalysis processes, among other applications.

Idioma originalInglés
Número de artículoe25827
PublicaciónInternational Journal of Quantum Chemistry
Volumen119
N.º6
DOI
EstadoEn prensa - 1 ene 2018

Áreas temáticas de ASJC Scopus

  • Óptica y física atómica y molecular
  • Física de la materia condensada
  • Química física y teórica

Huella

Profundice en los temas de investigación de 'Symmetry lowering by cage doping in spherical superatoms: Evaluation of electronic and optical properties of 18-electron W@Au<sub>12</sub>Pt<sub>n</sub> (n = 0-4) superatomic clusters from relativistic DFT calculations'. En conjunto forman una huella única.

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