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|a (TOE)ost1872535
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|a (TOE)1872535
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|a TOE
|c TOE
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|a GDWR
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|a On the Crystal Structure of Colloidally Prepared Metastable Ag2Se Nanocrystals
|h [electronic resource]
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|a Washington, D.C. :
|b United States. Department of Energy. Office of Science ;
|a Oak Ridge, Tenn. :
|b Distributed by the Office of Scientific and Technical Information, U.S. Department of Energy,
|c 2021.
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|b digital, PDF file.
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|a online resource
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|a Published through Scitech Connect.
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|a 06/24/2021.
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|a Tappan, Bryce A. ; Zhu, Bonan ; Cottingham, Patrick ; Mecklenburg, Matthew ; Scanlon, David O. ; Brutchey, Richard L. ;
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|a Univ. of Southern California, Los Angeles, CA (United States)
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|a Structural polymorphism is known for many bulk materials; however, on the nanoscale metastable polymorphs tend to form more readily than in the bulk, and with more structural variety. One such metastable polymorph observed for colloidal Ag2Se nanocrystals has traditionally been referred to as the ?tetragonal? phase of Ag2Se. While there are reports on the chemistry and properties of this metastable polymorph, its crystal structure, and therefore electronic structure, has yet to be determined. We report that an anti-PbCl2-like structure type (space group P21/n) accurately describes the powder X-ray diffraction and X-ray total scattering patterns of colloidal Ag2Se nanocrystals prepared by several different methods. Density functional theory (DFT) calculations indicate that the anti-PbCl2-like Ag2Se polymorph is a dynamically stable, narrow-band gap semiconductor. DFT results reveal a dense theoretical Ag2Se phase space with many low-energy polymorphs, which helps explain the large number of polymorphs reported in the literature. Analysis and calculation data are stored in the zip archive. The ̀ag2se-calcs.aiida.̀ contains the provenance of the calculations and can be imported into an AiiDA database instance. The antiPbCl2like_Ag2Se_laboratory.cif file is the Reitveld refined Ag2Se structure starting from the PbCl2 structure.
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|b SC0006812.
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|b AC02-06CH11357.
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|a 37 inorganic, organic, physical, and analytical chemistry
|2 local.
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|a 77 nanoscience and nanotechnology
|2 local.
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|a United States. Department of Energy. Office of Science.
|4 spn.
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|a United States.
|b Department of Energy.
|b Office of Scientific and Technical Information
|4 dst.
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|u https://www.osti.gov/servlets/purl/1872535
|z Full Text (via OSTI)
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|a .b127388369
|b 07-29-22
|c 07-29-22
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|a University of Colorado Boulder
|b Online
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|d Online
|i web
|n 1
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