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Surface stability of potassium nitrate (KNO3) from density functional theory

Sammendrag

Potassium nitrate has been studied by accurate DFT calculations. The bulk crystal structure and electronic structure were calculated and compared to previous studies. In addition, the surface stability of various faces was quantified, confirming that the {0 0 1} face has the lowest surface energy of 0.19 Jm−2. Other surfaces terminated by nitrate ions exhibited reconstructions upon relaxation, rotating the ions into an orientation parallel to the surface plane.

Kategori

Vitenskapelig artikkel

Oppdragsgiver

  • Notur/NorStore / NN2147K

Språk

Engelsk

Forfatter(e)

Institusjon(er)

  • Universitetet i Oslo
  • SINTEF Industri
  • Forsvarets forskningsinstitutt

År

2010

Publisert i

Computational Materials Science

ISSN

0927-0256

Forlag

Elsevier

Årgang

50

Hefte nr.

2

Side(r)

356 - 362

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