4.6 Article

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

出版社

SPRINGER HEIDELBERG
DOI: 10.1007/s00339-022-05412-4

关键词

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

资金

  1. CONACYT Mexico
  2. CONACYT Basic Science [A1-S-46242]

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This article analyzes the structural properties and low-frequency modes of indium clusters using density functional theory. It examines stability parameters, vibrational frequencies, and magic numbers. The article also discusses size-dependent physical properties and analyzes the enhancements of the Py vibrational modes in the SERS spectrum of pyridine molecules on indium clusters.
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 In-8 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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