skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Signatures of vibronic coupling in two-dimensional electronic-vibrational and vibrational-electronic spectroscopies

ORCiD logo [1]; ORCiD logo [1]
  1. Department of Chemistry, University of Washington, P.O. Box 351700, Seattle, Washington 98195, USA
Publication Date:
Sponsoring Org.:
OSTI Identifier:
Grant/Contract Number:
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 9; Related Information: CHORUS Timestamp: 2018-02-14 20:49:13; Journal ID: ISSN 0021-9606
American Institute of Physics
Country of Publication:
United States

Citation Formats

Gaynor, James D., and Khalil, Munira. Signatures of vibronic coupling in two-dimensional electronic-vibrational and vibrational-electronic spectroscopies. United States: N. p., 2017. Web. doi:10.1063/1.4991745.
Gaynor, James D., & Khalil, Munira. Signatures of vibronic coupling in two-dimensional electronic-vibrational and vibrational-electronic spectroscopies. United States. doi:10.1063/1.4991745.
Gaynor, James D., and Khalil, Munira. 2017. "Signatures of vibronic coupling in two-dimensional electronic-vibrational and vibrational-electronic spectroscopies". United States. doi:10.1063/1.4991745.
title = {Signatures of vibronic coupling in two-dimensional electronic-vibrational and vibrational-electronic spectroscopies},
author = {Gaynor, James D. and Khalil, Munira},
abstractNote = {},
doi = {10.1063/1.4991745},
journal = {Journal of Chemical Physics},
number = 9,
volume = 147,
place = {United States},
year = 2017,
month = 9

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on September 1, 2018
Publisher's Accepted Manuscript

Citation Metrics:
Cited by: 2works
Citation information provided by
Web of Science

Save / Share:
  • Cited by 4
  • Compared to graphene, the synthesis of large area atomically thin boron materials is particularly challenging, owing to the electronic shell structure of B, which does not lend itself to the straightforward assembly of pure B materials. This difficulty is evidenced by the fact that the first synthesis of a pure two-dimensional boron was only very recently reported, using silver as a growing substrate. In addition to experimentally observed 2D boron allotropes, a number of other stable and metastable 2D boron materials are predicted to exist, depending on growth conditions and the use of a substrate during growth. This first-principles studymore » based on density functional theory aims at providing guidelines for the identification of these materials. To this end, this report presents a comparative description of a number of possible 2D B allotropes. Electronic band structures, phonon dispersion curves, Raman scattering spectra, and scanning tunneling microscopy images are simulated to highlight the differences between five distinct realizations of these B systems. In conclusion, this study demonstrates the existence of clear experimental signatures that constitute a solid basis for the unambiguous experimental identification of layered B materials.« less
  • We present a study of the charge-induced vibrational frequency shifts of the Raman active modes in the C[sub 60][sup [ital n][minus]] molecules performed in the framework of a four-parameter transferable bond-charge model. The calculated relative shifts compare quite well with the existing experimental data and the residual discrepancies are in reasonable agreement with the vibronic shifts as given by [ital ab] [ital initio] calculations. For the half-filled conduction electronic shell (C[sub 60][sup 3[minus]] configuration), the dominant contribution to the electron-phonon coupling constant is seen to arise from low-frequency [ital H][sub [ital g]] modes.
  • Vibrational electron energy loss spectra, vibrational excitation functions, and angular dependence of vibrational energy losses were measured in relative units for propadiene (allene, H[sub 2]C=C=CH[sub 2]) in an incident energy range up to 16 eV. Resonant excitation via the 2 eV resonance is not very selective; symmetric and antisymmetric C--C--C stretch, CH[sub 2] twist and scissoring, CH stretch, and C--C--C bending are all excited. The antisymmetric C--C--C stretch and CH[sub 2] twist are excited by Jahn--Teller activity of the degenerate [sup 2][ital E] resonance, the bending by vibronic coupling with higher lying resonances. The essential features of the excitation aremore » qualitatively rationalized by a Hartree--Fock (HF)/6-31G* anion potential energy surface. Unspecific excitation of high vibrational levels, accompanied by detachment of slow electrons, is also observed to result from attachment of 2 eV electrons, and is rationalized as a consequence of temporary trapping of part of the nuclear wave packet on the bound (not autodetaching) part of the anion potential surface. Very broad resonance features are observed in the 2--16 eV range, mainly in the excitation functions of the C--H stretch and the CH[sub 2] scissoring vibrations. A moderately broad resonance peak at 11.5 eV, observed in the excitation of the symmetric and antisymmetric C--C--C stretch vibrations, is assigned to two overlapping [sigma]* shape resonances. Absolute elastic cross sections are given for reference.« less
  • No abstract prepared.