First-principles calculations show van der Waals forces stabilize the known B2O3-I polymorph as lowest energy while metastable polymorphs match glass energy and density, offering an explanation for the material's strong vitrification tendency.
7) is read- ily available in the CRYSTAL14 code [58] for D2 only (among vdW schemes)
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van der Waals forces stabilize low-energy polymorphism in B2O3: Implications for the crystallization anomaly
First-principles calculations show van der Waals forces stabilize the known B2O3-I polymorph as lowest energy while metastable polymorphs match glass energy and density, offering an explanation for the material's strong vitrification tendency.