On the Role of Amides and Imides for Understanding GaN Syntheses from Ammonia Solution: Molecular Mechanics Models of Ammonia, Amide and Imide Interactions with Gallium Nitride.

ABSTRACT: A key requisite to characterizing GaN precipitation from ammonia solution from molecular simulations is the availability of reliable molecular mechanics models for the interactions of gallium ions with NH₃ , NH₂ ^- , and NH^2- species, respectively. Here, we present a tailor-made force field which is fully compatible to an earlier developed GaN model, thus bridging the analyses of Ga³⁺ ions in ammonia solution with the aggregation of [Ga_x (NH)_y (NH₂ )_z ]^+3x-2y-z precursors and the modelling of GaN crystals. For this, quantum mechanical characterization of a series of Ga-coordination clusters is used for parameterization and benchmarking the generalized amber force field (GAFF2) and t

SUBMITTER: Wonglakhon T 

PROVIDER: S-EPMC9400881 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature