Stability of sulfur molecules and insights into sulfur allotropy
Using evolutionary algorithm USPEX, we predict structures of sulfur molecules S ( = 2 - 21). It is shown that for ≥ 5 stable structures of sulfur molecules are closed helical rings, which is in agreement with the experimental data and previous calculations. We investigate the stability of molecules...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP Jg. 25; H. 13; S. 9294 |
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| Hauptverfasser: | , , |
| Format: | Journal Article |
| Sprache: | Englisch |
| Veröffentlicht: |
England
29.03.2023
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| ISSN: | 1463-9084, 1463-9084 |
| Online-Zugang: | Weitere Angaben |
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| Zusammenfassung: | Using
evolutionary algorithm USPEX, we predict structures of sulfur molecules S
(
= 2 - 21). It is shown that for
≥ 5 stable structures of sulfur molecules are closed helical rings, which is in agreement with the experimental data and previous calculations. We investigate the stability of molecules using the following criteria: second-order energy difference (Δ
), fragmentation energy (
) and HOMO-LUMO gaps. The S
molecule has the highest value of Δ
and forms the most common allotropic form of sulfur (orthorhombic α-S), into which all other modifications convert over time at room temperature. Commonly found molecules S
and S
also have strongly positive Δ
. Another well-known molecule, S
, has negative Δ
, but at temperatures above 900 K has positive second-order free energy difference Δ
. Generally, Δ
(or Δ
at finite temperatures) is a quantitative measure of the stability allowing one to predict the ease of formation of molecules and corresponding molecular crystals. Temperature dependence of the above-mentioned measures of stability explains a wide range of facts about sulfur crystalline allotropes, molecules in the gas phase, |
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| Bibliographie: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
| ISSN: | 1463-9084 1463-9084 |
| DOI: | 10.1039/d2cp05498a |