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

doi:10.1007/s00339-022-05412-4

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 journal › Article › peer-review

4 Scopus citations

Abstract

The structural properties and study of low-frequency modes of indium clusters (In_n 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 language	English
Article number	265
Journal	Applied Physics A: Materials Science and Processing
Volume	128
Issue number	4
DOIs	https://doi.org/10.1007/s00339-022-05412-4
State	Published - Apr 2022

Bibliographical note

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

Access to Document

10.1007/s00339-022-05412-4

Cite this

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

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.",

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AU - Delgado-Beleño, Y.

AU - Martínez-Nuñez, C. E.

AU - Heredia-Cancino, J. A.

AU - Cortez-Valadez, M.

AU - Flores-Acosta, M.

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