Structural and vibrational properties of In n (n = 2–20) clusters: a density functional theory (DFT) and SERS study

R. Britto Hurtado*, Y. Delgado-Beleño, C. E. Martínez-Nuñez, J. A. Heredia-Cancino, M. Cortez-Valadez, M. Flores-Acosta

*Autor correspondiente de este trabajo

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

Resumen

The structural properties and study of low-frequency modes of indium clusters (Inn 2 ≤ n ≤ 20) were analyzed using density functional theory with the LSDA level of approximation in combination with the LANL2DZ basis set. Detailed study of stability parameters, vibrational frequencies, and obtaining magic numbers is presented. The calculation of size-dependent physical properties such as binding energy, second-order difference energies, fragmentation energies, and symmetric vibration modes are addressed. Likewise, an analysis of the SERS (surface-enhanced Raman scattering) spectrum on pyridine (Py) molecule and the magic number cluster In8 is presented. Significant enhancements of the Py vibrational modes after new interaction N–In stretching vibrational mode as a result of the established chemical bonding are analyzed.

Idioma originalInglés
Número de artículo265
PublicaciónApplied Physics A: Materials Science and Processing
Volumen128
N.º4
DOI
EstadoPublicada - abr 2022
Publicado de forma externa

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© 2022, The Author(s), under exclusive licence to Springer-Verlag GmbH, DE part of Springer Nature.

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