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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Article number265
JournalApplied Physics A: Materials Science and Processing
Volume128
Issue number4
DOIs
StatePublished - Apr 2022
Externally publishedYes

Bibliographical note

Funding Information:
R. Britto Hurtado acknowledges to Postdoctoral Fellowship by CONACYT Mexico. The author M. Cortez-Valadez acknowledges support Project A1-S-46242 of the CONACYT Basic Science. The computational resource for this research was facilitated by UNISON/Acarus.

Funding Information:
R. Britto Hurtado acknowledges to Postdoctoral Fellowship by CONACYT Mexico. The author M. Cortez-Valadez acknowledges support Project A1-S-46242 of the CONACYT Basic Science. The computational resource for this research was facilitated by UNISON/Acarus.

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

Keywords

  • Density functional theory
  • Indium clusters
  • Pyridine
  • Surface-enhanced Raman scattering

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