Solid-state chemistry of glassy antimony oxides

Chang Eun Kim, Jonathan M. Skelton, Aron Walsh, Aloysius Soon

Research output: Contribution to journalArticle

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Abstract

The amorphous phases of antimony oxide at three different oxidation levels have been investigated by ab initio molecular-dynamics calculations using a simulated 'melt-quench' approach. The atomic and electronic structures of the amorphous phases are analyzed and compared to their crystalline counterparts. The amorphous structure of the trioxide (a-Sb2O3) resembles the β-phase of the crystalline form (valentinite), in agreement with previous observations. In the relaxed athermal structure, however, more senarmontite-like structural features are apparent. The phase diagram of the amorphous phases with respect to the oxygen chemical potential has been calculated within the framework of ab initio thermodynamics. At elevated oxidation levels, the resulting tetraoxide and pentoxide materials show distinct variation in electronic structure compared to the trioxide, with the electronic density of states indicating a narrowing of the electronic gap with increasing oxidation level.

LanguageEnglish
Pages11349-11356
Number of pages8
JournalJournal of Materials Chemistry C
Volume3
Issue number43
Early online date29 Sep 2015
DOIs
StatusPublished - 2015

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Antimony
Oxides
Oxidation
Electronic structure
Crystalline materials
Crystal atomic structure
Electronic density of states
Chemical potential
Phase diagrams
Molecular dynamics
Thermodynamics
Oxygen
antimony oxide

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Kim, C. E., Skelton, J. M., Walsh, A., & Soon, A. (2015). Solid-state chemistry of glassy antimony oxides. DOI: 10.1039/c5tc02191j

Solid-state chemistry of glassy antimony oxides. / Kim, Chang Eun; Skelton, Jonathan M.; Walsh, Aron; Soon, Aloysius.

In: Journal of Materials Chemistry C, Vol. 3, No. 43, 2015, p. 11349-11356.

Research output: Contribution to journalArticle

Kim, CE, Skelton, JM, Walsh, A & Soon, A 2015, 'Solid-state chemistry of glassy antimony oxides' Journal of Materials Chemistry C, vol. 3, no. 43, pp. 11349-11356. DOI: 10.1039/c5tc02191j
Kim CE, Skelton JM, Walsh A, Soon A. Solid-state chemistry of glassy antimony oxides. Journal of Materials Chemistry C. 2015;3(43):11349-11356. Available from, DOI: 10.1039/c5tc02191j
Kim, Chang Eun ; Skelton, Jonathan M. ; Walsh, Aron ; Soon, Aloysius. / Solid-state chemistry of glassy antimony oxides. In: Journal of Materials Chemistry C. 2015 ; Vol. 3, No. 43. pp. 11349-11356
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