Theoretical and experimental determination of the crystal structures of cesium–molybdenum chloride

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<jats:title>Abstract</jats:title> <jats:p>We herein report the structure-property relationships of the octahedral molybdenum metal cluster compound, Cs<jats:sub>2</jats:sub>[Mo<jats:sub>6</jats:sub>Cl<jats:sub>14</jats:sub>]. Using purified samples, we attempted to determine if Cs<jats:sub>2</jats:sub>[Mo<jats:sub>6</jats:sub>Cl<jats:sub>14</jats:sub>] possesses crystalline polarity. Heat treatment was performed prior to characterization to remove impurities, as X-ray powder diffraction and Fourier transformation infrared spectroscopy studies suggested the unit cell of Cs<jats:sub>2</jats:sub>[Mo<jats:sub>6</jats:sub>Cl<jats:sub>14</jats:sub>] expanded with the insertion of water molecules and/or hydroxyl moieties. Geometry optimization and total energy calculations by density functional theory calculations were conducted to determine whether Cs<jats:sub>2</jats:sub>[Mo<jats:sub>6</jats:sub>Cl<jats:sub>14</jats:sub>] crystallizes in centrosymmetric (<jats:inline-formula> <jats:tex-math/> <jats:inline-graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="RP160175if001.gif" xlink:type="simple"/> </jats:inline-formula>) or non-centrosymmetric (<jats:italic>P</jats:italic>31<jats:italic>c</jats:italic>) space groups. Furthermore, the results of the optical studies, along with the absence of a second harmonic generation, and the observation of a strong third harmonic generation, supported the hypothesis that inversion symmetry exists in the Cs<jats:sub>2</jats:sub>[Mo<jats:sub>6</jats:sub>Cl<jats:sub>14</jats:sub>] lattice. The space group of Cs<jats:sub>2</jats:sub>[Mo<jats:sub>6</jats:sub>Cl<jats:sub>14</jats:sub>] was therefore identified as <jats:inline-formula> <jats:tex-math/> <jats:inline-graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="RP160175if002.gif" xlink:type="simple"/> </jats:inline-formula> symmetry.</jats:p>

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