ArticleRSC advances2025
Toward a thermodynamic stability order of the phosphorus allotropes.
Article in RSC advances, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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6 authors.
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Abstract
In this work, we investigate through quantum-mechanical calculations the relative stability of white-γ, white-β, fibrous red, violet, and orthorhombic black phosphorus allotropes, a longstanding yet challenging problem. We performed DFT-D3 calculations with the CRYSTAL code as well as periodic local second-order Møller-Plesset perturbation theory (p-LMP2) calculations. DFT and Spin-Component Scaled p-LMP2 place violet phosphorus as the thermodynamically most stable allotrope both at 0 K and at 298 K, yet within a tiny margin from the black phosphorus. Pure p-LMP2 suggests that black phosphorus is the most stable, although its accuracy may be affected by the narrow band gap in this material.
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