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dc.contributor.authorGuńka, Piotr
dc.contributor.authorDziubek, Kamil F.
dc.contributor.authorGładysiak, Andrzej
dc.contributor.authorDranka, Maciej
dc.contributor.authorPiechota, Jacek
dc.contributor.authorHanfland, Michael
dc.contributor.authorKatrusiak, Andrzej
dc.contributor.authorZachara, Janusz
dc.identifier.otherDOI: 10.1021/acs.cgd.5b00390
dc.description.abstractCrystal structure of arsenolite, the cubic polymorph of arsenic(III) oxide, has been determined by single crystal X-ray diffraction up to 30 GPa. The bulk of the crystal is monotonically compressed with no detectable anomalies, to 60% of the initial volume at 30 GPa. In the structure the most compressed are As···As contacts which contrasts with increased intramolecular As···As distance in the deformed molecule. The ratio between As···As inter- and intramolecular distances decreases from 1.47 at 0.1 MPa 10 to 1.03 at 30 GPa. The As4O6 molecules are deformed to become more tetrahedron-like. Pressure above 3 GPa favours the formation of As4O6·2He inclusion compound in the surface layer increasingly deeper with pressure. The experimental As4O6 crystal compression has been compared with various theoretical models within the DFT framework. According to band-structure calculations the arsenolite band gap falls from 4.2 eV at ambient pressure to 2.7 eV at 27.8 GPa.pl_PL
dc.description.sponsorshipNational Science Centre, Polish Ministry of Science and Higher Educationpl_PL
dc.publisherAmerican Chemical Societypl_PL
dc.relationNational Science Centre, Grant DEC-2012/05/N/ST5/00283pl_PL
dc.rightsCreative Commons Uznanie autorstwa na tych samych warunkach 3.0 Polska
dc.subjectdensity functional theorypl_PL
dc.titleCompressed arsenolite As4O6 and its helium clathrate As4O6·2Hepl_PL
dc.contributor.organizationWarsaw University of Technology, Faculty of Chemistrypl_PL
dc.contributor.organizationLENS, European Laboratory for Non-Linear Spectroscopypl_PL
dc.contributor.organizationFaculty of Chemistry, Adam Mickiewicz Universitypl_PL
dc.contributor.organizationInterdisciplinary Centre for Mathematical and Computational Modelling, University of Warsawpl_PL
dc.description.epersonJacek Piechota

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Creative Commons Uznanie autorstwa na tych samych warunkach 3.0 Polska
Except where otherwise noted, this item's license is described as Creative Commons Uznanie autorstwa na tych samych warunkach 3.0 Polska