Abstract
Competitive amorphization scenarios in arsenic monosulphide AsS under nanostructurization from directly-synthesized β-As4S4 polymorph are identified employing ab-initio quantum-chemical modelling route with cluster-simulation code CINCA. Geometrically-optimized configurations of As4S4 cage-like molecule and its network-forming derivatives responsible for amorphization are simulated and parameterized. Most plausible are found to be single-broken As4S4 clusters keeping one hexagon and two adjacent pentagons in atomic arrangement, which are responsible for uncontrolled amorphization in directly-synthesized β-As4S4 polymorph. Completely-polymerized triple- and quadruple-broken As4S4 clusters in chain configurations without any small-ring entities are character for milling-driven amorphization in monoparticulate β-As4S4- and biparticulate β-As4S4-Fe3O4 composites. In contrast, in triparticulate 1⋅β-As4S4-4⋅ZnS-1⋅Fe3O4 solution, the amorphizing network is built of double-broken As4S4 molecules keeping pentagon-type rings. Combined configuration-enthalpic model showing amorphization diversity in mechanoactivated arsenic monosulphide is developed.
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