Cluster modeling of nanostructurization-driven reamorphization pathways in glassy arsenoselenides: a case study of arsenic monoselenide g-AsSe
Nanostructurization-driven reamorphization pathways in glassy arsenic monoselenide g-AsSe originated from both realgar- and pararealgar-type As 4 Se 4 molecules are refined employing ab initio quantum-chemical modeling with atomic cluster-simulation code CINCA. At the basis of calculated cluster-for...
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Published in | Journal of nanoparticle research : an interdisciplinary forum for nanoscale science and technology Vol. 24; no. 3 |
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Main Authors | , , , , |
Format | Journal Article |
Language | English |
Published |
Dordrecht
Springer Netherlands
01.03.2022
Springer Nature B.V |
Subjects | |
Online Access | Get full text |
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Summary: | Nanostructurization-driven reamorphization pathways in glassy arsenic monoselenide g-AsSe originated from both realgar- and pararealgar-type As
4
Se
4
molecules are refined employing ab initio quantum-chemical modeling with atomic cluster-simulation code CINCA. At the basis of calculated cluster-forming energies, most possible molecular-to-network disproportionality scenarios are identified in g-AsSe and parameterized in terms of potential energy landscape. The global equilibrium in melt-quenched g-AsSe is shown to be shifted to under-constrained molecular entities of realgar- and pararealgar-type, supplemented by some network-forming derivatives like optimally-constrained single-broken realgar-type clusters. As a result, the glassy network of melt-quenched g-AsSe tends to be more topologically perfect keeping as many as possible small-ring entities. On the contrary, under externally induced nanostructurization activated by nanomilling, the global equilibrium is shifted to over-constrained
reamorphized
network built of chain-like entities without small rings stabilized with nearly the same molecular-to-network disproportionality barrier approaching ~ 0.30 kcal/mol. |
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ISSN: | 1388-0764 1572-896X |
DOI: | 10.1007/s11051-022-05447-x |