Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • 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
Super high-energy density single-bonded trigonal nitrogen allotrope-a chemical twin of the cubic gauche form of nitrogen
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
2017 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 19, no 9, p. 6698-6706Article in journal (Refereed) Published
Abstract [en]

A new ambient- pressure metastable single- bonded 3D nitrogen allotrope (TrigN) of trigonal symmetry (space group R(-)3) was calculated using density functional theory (DFT). A comprehensive characterization of this material, comprising thermodynamic, elastic, and spectral (vibrational, UV-vis absorption, and nuclear magnetic resonance) properties, was performed. Using high-throughput band structure calculation, the TrigN phase was characterized as an insulator with an indirect band gap of 2.977 eV. Phonon dispersion calculations justified that this structure is vibrationally stable at ambient pressure. The calculated Raman activities at the Gamma-point demonstrated a rich pattern, whereas no relatively intense transitions were observed in its IR absorption spectrum. The TrigN material is almost transparent to visible light as well as to ultraviolet A and B. The main absorption peaks appeared within the range of 50-200 nm. The electron arrangement of the nitrogen nuclei in the studied nitrogen allotrope is much denser compared to that of the molecular nitrogen, which is in agreement with the calculated magnetic shielding tensor values. Robust mechanical stability is revealed from the elastic constants calculation. Due to strong anisotropy, the values of the Young's moduli vary from 281 to 786 GPa. A huge amount of internal energy is enclosed in the TrigN material. Upon decomposition to molecular nitrogen, the energy release is expected to be 11.01 kJ g(-1) compared to the value of 10.22 kJ g(-1) for the cubic gauche form of nitrogen. The TrigN allotrope possesses unique detonation characteristics with a detonation pressure of 146.06 GPa and velocity of 15.86 km s(-1).

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2017. Vol. 19, no 9, p. 6698-6706
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-205466DOI: 10.1039/c6cp08723jISI: 000396031200039PubMedID: 28210733OAI: oai:DiVA.org:kth-205466DiVA, id: diva2:1097241
Note

QC 20170522

Available from: 2017-05-22 Created: 2017-05-22 Last updated: 2017-05-22Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textPubMed

Authority records BETA

Minaev, Boris F.

Search in DiVA

By author/editor
Minaev, Boris F.
By organisation
Theoretical Chemistry and Biology
In the same journal
Physical Chemistry, Chemical Physics - PCCP
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 39 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • 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