Ab initio study of stability and quadrupole coupling constants in borophosphates

The DFT method was used to predict the formation energies and quadrupole coupling constants in a series of borophosphates: Li BP O , Li NaBP O , Na BP O , Li B PO , Na B P O , LiNa B P O and Na B PO composed of different networks and different amounts of borate and phosphate units. The change in for...

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Veröffentlicht in:	Dalton transactions : an international journal of inorganic chemistry 2024-07, Vol.53 (28), p.11928-11937
Hauptverfasser:	Kalinkin, Michael O, Kellerman, Dina G, Medvedeva, Nadezhda I
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic properties Boron Distortion Energy of formation Environment models Free energy Heat of formation NMR Nuclear magnetic resonance Quadrupole interaction Quadrupoles Structural models
Online-Zugang:	Volltext
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