Structural analysis of char by Raman spectroscopy: Improving band assignments through computational calculations from first principles

Smith, Matthew W.; Dallmeyer, Ian; Johnson, Timothy J.; Brauer, Carolyn S.; McEwen, Jean-Sabin; Espinal, Juan F.; Garcia-Perez, Manuel

doi:10.1016/j.carbon.2016.01.031

Title: Structural analysis of char by Raman spectroscopy: Improving band assignments through computational calculations from first principles

Full Record
Other Related Research

Authors:

; Dallmeyer, Ian; Johnson, Timothy J.; Brauer, Carolyn S.; McEwen, Jean-Sabin; Espinal, Juan F.; Garcia-Perez, Manuel

Publication Date:: 2016-04-01

Sponsoring Org.:: USDOE

OSTI Identifier:: 1325395

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Carbon

Additional Journal Information:: Journal Name: Carbon Journal Volume: 100 Journal Issue: C; Journal ID: ISSN 0008-6223

Publisher:: Elsevier

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Smith, Matthew W., Dallmeyer, Ian, Johnson, Timothy J., Brauer, Carolyn S., McEwen, Jean-Sabin, Espinal, Juan F., and Garcia-Perez, Manuel. Structural analysis of char by Raman spectroscopy: Improving band assignments through computational calculations from first principles.  United Kingdom: N. p., 2016. 
Web.  doi:10.1016/j.carbon.2016.01.031.

Copy to clipboard


                    Smith, Matthew W., Dallmeyer, Ian, Johnson, Timothy J., Brauer, Carolyn S., McEwen, Jean-Sabin, Espinal, Juan F., & Garcia-Perez, Manuel. Structural analysis of char by Raman spectroscopy: Improving band assignments through computational calculations from first principles.  United Kingdom.  https://doi.org/10.1016/j.carbon.2016.01.031

Copy to clipboard


                    Smith, Matthew W., Dallmeyer, Ian, Johnson, Timothy J., Brauer, Carolyn S., McEwen, Jean-Sabin, Espinal, Juan F., and Garcia-Perez, Manuel. Fri .  
"Structural analysis of char by Raman spectroscopy: Improving band assignments through computational calculations from first principles".  United Kingdom.  https://doi.org/10.1016/j.carbon.2016.01.031.

Copy to clipboard


                    
@article{osti_1325395,

  title        = {Structural analysis of char by Raman spectroscopy: Improving band assignments through computational calculations from first principles},

  author       = {Smith, Matthew W. and Dallmeyer, Ian and Johnson, Timothy J. and Brauer, Carolyn S. and McEwen, Jean-Sabin and Espinal, Juan F. and Garcia-Perez, Manuel},

  abstractNote = {},

  doi          = {10.1016/j.carbon.2016.01.031},

  journal      = {Carbon},

  number       = C,

  volume       = 100,

  place        = {United Kingdom},

  year         = {2016},

  month        = {4}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1016/j.carbon.2016.01.031

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 204 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Structural analysis of char by Raman spectroscopy: Improving band assignments through computational calculations from first principles

Journal Article Smith, Matthew W. ; Dallmeyer, Ian ; Johnson, Timothy J. ; ... - Carbon

Raman spectroscopy is a powerful tool for the characterization of many carbon 27 species. The complex heterogeneous nature of chars and activated carbons has confounded 28 complete analysis due to the additional shoulders observed on the D-band and high intensity 29 valley between the D and G-bands. In this paper the effects of various vacancy and substitution 30 defects have been systematically analyzed via molecular modeling using density functional 31 theory (DFT) and how this is manifested in the calculated gas-phase Raman spectra. The 32 accuracy of these calculations was validated by comparison with (solid-phase) experimental 33 spectra, with amore »« less
https://doi.org/10.1016/j.carbon.2016.01.031
Structural Polymorphism in “Kesterite” Cu₂ZnSnS₄ : Raman Spectroscopy and First-Principles Calculations Analysis

Journal Article Dimitrievska, Mirjana ; Boero, Federica ; Litvinchuk, Alexander P. ; ... - Inorganic Chemistry

This work presents detailed structural and vibrational characterization of different Cu₂ZnSnS₄ (CZTS) polymorphs (space groups: Imore »« less
Cited by 68
https://doi.org/10.1021/acs.inorgchem.6b03008

Full Text Available
Crystal and electronic band structures of homologous compounds Zn{sub k}In{sub 2}O{sub k+3} by Rietveld analysis and first-principle calculation

Journal Article Yoshinari, Atsushi ; Ishida, Katsuya ; Murai, Kei-ichiro ; ... - Materials Research Bulletin

Crystal structure of homologous compounds, Zn{sub 3}In{sub 2}O{sub 6,} Zn{sub 4}In{sub 2}O{sub 7}, Zn{sub 5}In{sub 2}O{sub 8}, Zn{sub 7}In{sub 2}O{sub 10}, and In{sub 2}O{sub 3} were refined by X-ray Rietveld analysis. Band structures of the homologous compounds were evaluated by first-principle calculation (Cambridge Serial Total Energy Package, CASTEP), using the structural data obtained from the Rietveld analysis. According to the results of CASTEP calculations, a sharp cut-off at the Fermi level could be observed when In{sup 3+} preferentially occupies the tetrahedral site (Zn{sub 3}In{sub 2}O{sub 6}(4)) or the trigonal bipyramid site (Zn{sub 3}In{sub 2}O{sub 6}(5)) in the (InZn{sub k})O{sub k+1}{supmore »« less
https://doi.org/10.1016/j.materresbull.2008.04.025
Different doping from apical and planar oxygen vacancies in Ba $_{2}$ CuO $_{4 - δ}$ and La $_{2}$ CuO $_{4 - δ}$ : First-principles band structure calculations

Journal Article Jarlborg, T. ; Barbiellini, B. ; Markiewicz, R. S. ; ... - Physical Review B
Cited by 12
https://doi.org/10.1103/PhysRevB.86.235111
Electronic and magnetic structure of RScO{sub 3} (R=Sm,Gd,Dy) from x-ray spectroscopies and first-principles calculations

Journal Article Raekers, M ; Bartkowski, S ; Prinz, M ; ... - Physical Review. B, Condensed Matter and Materials Physics

The electronic structures of SmScO{sub 3}, GdScO{sub 3}, and DyScO{sub 3} are investigated by means of x-ray photoelectron spectroscopy, x-ray emission spectroscopy (XES), and x-ray absorption spectroscopy (XAS). A strong hybridization between Sc 3d and O 2p is found, and a contribution of the rare-earth 5d states to this hybridization is not excluded. The band gaps of the compounds are determined by combining XES and XAS measurements. For SmScO{sub 3}, GdScO{sub 3}, and DyScO{sub 3} the band gaps were determined to be 5.6, 5.8, and 5.9 eV, respectively. Magnetization versus temperature measurements reveal antiferromagnetic coupling at 2.96 (SmScO{sub 3}), 2.61more »« less
https://doi.org/10.1103/PHYSREVB.79.125114

Similar Records