Abstract

Molecular simulations of the nucleation of formamidinium lead iodide (FAPbI₃) from solution are performed to study polymorph-selective crystallization of the hexagonal (δ) and cubic (α) phases. The work constructs a scaled point-charge interatomic potential and uses biased enhanced sampling with a collective variable based on local coordination/density and local crystalline order, implemented in PLUMED-2.8, to nucleate both polymorphs from precursor solutions.

Abstract

Molecular simulations of the nucleation of formamidinium lead iodide (FAPbI₃) from solution are performed to study polymorph-selective crystallization of the hexagonal (δ) and cubic (α) phases. The work constructs a scaled point-charge interatomic potential and uses biased enhanced sampling with a collective variable based on local coordination/density and local crystalline order, implemented in PLUMED-2.8, to nucleate both polymorphs from precursor solutions.

Abstract

Molecular simulations of the nucleation of formamidinium lead iodide (FAPbI₃) from solution are performed to study polymorph-selective crystallization of the hexagonal (δ) and cubic (α) phases. The work constructs a scaled point-charge interatomic potential and uses biased enhanced sampling with a collective variable based on local coordination/density and local crystalline order, implemented in PLUMED-2.8, to nucleate both polymorphs from precursor solutions.

Abstract

Molecular simulations of the nucleation of formamidinium lead iodide (FAPbI₃) from solution are performed to study polymorph-selective crystallization of the hexagonal (δ) and cubic (α) phases. The work constructs a scaled point-charge interatomic potential and uses biased enhanced sampling with a collective variable based on local coordination/density and local crystalline order, implemented in PLUMED-2.8, to nucleate both polymorphs from precursor solutions.