Title of article
Surface stability of potassium nitrate (KNO3) from density functional theory
Author/Authors
Lّvvik، نويسنده , , O.M. and Jensen، نويسنده , , T.L. and Moxnes، نويسنده , , J.F. and Swang، نويسنده , , O. and Unneberg، نويسنده , , E.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2010
Pages
7
From page
356
To page
362
Abstract
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.
Keywords
potassium nitrate , Density functional theory , surface energy
Journal title
Computational Materials Science
Serial Year
2010
Journal title
Computational Materials Science
Record number
1688145
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