Modeling plasmonic optical properties using semiempirical electronic structure calculations

Chelsea M. Mueller, Rebecca L.M. Gieseking, George C. Schatz

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

This chapter focuses on the use of the semiempirical intermediate neglect of differential overlap Hamiltonian together with a configuration interaction (INDO/CI) treatment of optical excited states to study the optical properties of bare silver nanoclusters and silver nanoclusters with adsorbed pyridine molecules. It establishes a baseline comparison between INDO/CI and time-dependent density functional theory by studying small silver clusters such as tetrahedral Ag20. To capture the effects of a plasmonic material on an adsorbed molecule, the chapter examines the cases of a tetrahedral Ag20 cluster with a pyridine molecule adsorbed on either a vertex or a face of the tetrahedron in the absence of an applied potential. It also examines the effects of an applied potential on the surface-enhanced Raman spectroscopy spectra by utilizing the same orbital energy shift approximation that are used to study the charge-transfer states and the geometry dependence of the formal potential.

Original languageEnglish
Title of host publicationMolecular Spectroscopy
Subtitle of host publicationA Quantum Chemistry Approach
Publisherwiley
Pages575-595
Number of pages21
ISBN (Electronic)9783527814602
ISBN (Print)9783527344611
DOIs
Publication statusPublished - Jan 1 2019

Keywords

  • Adsorbed pyridine molecules
  • Charge-transfer states
  • INDO/CI treatment
  • Optical excited states
  • Orbital energy shift approximation
  • Plasmonic optical property modelling
  • Semiempirical intermediate
  • Silver nanoclusters
  • Surface-enhanced raman spectroscopy
  • Time-dependent density functional theory

ASJC Scopus subject areas

  • Engineering(all)
  • Materials Science(all)

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