umu.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Benchmark study of bond dissociation energy of Si-X (X=F, Cl, Br, N, O, H and C) bond using density functional theory (DFT)
Show others and affiliations
2017 (English)In: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 1143, 8-19 p.Article in journal (Refereed) Published
Abstract [en]

A benchmark study of Bond Dissociation Energies (BDEs) of various chemical bonds is carried out by Density Functional theory (DFT) method. The aim of the present research study was to find out the best suited functional and basis set to calculate BDEs of selected bonds of silicon with halogens (F, Cl, Br), N, H, C and O. Six different functionals (CAM/B3LYP, B3LYP, B3PW91, PBEPBE, TPSSTPSS) were applied on 36 molecules of different nature. Furthermore, six different basis sets 3-21G, aug-cc-pVTZ, 6-31G, aug-cc-pVDZ, DGDZVP and DGDZVP2 were also applied on these molecules with the best suited functional CAM/B3LYP. After rigorous effort it can be safely said that the best basis set for calculating BDEs for Si H, Si-C, Si-N bonds using CAM-B3LYP functional is 3-21G and for Si-halogens,aug-cc-pVTZ was found to be best basis set.

Place, publisher, year, edition, pages
Elsevier, 2017. Vol. 1143, 8-19 p.
Keyword [en]
Bond dissociation energy, DFT, Benchmarking, Si-X, Geometry optimization
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:umu:diva-137603DOI: 10.1016/j.molstruc.2017.04.066ISI: 000403122700002OAI: oai:DiVA.org:umu-137603DiVA: diva2:1121341
Available from: 2017-07-10 Created: 2017-07-10 Last updated: 2017-07-10Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Eliasson, Bertil
By organisation
Department of Chemistry
In the same journal
Journal of Molecular Structure
Physical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 93 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf