Incorporation of Mg2+ in surface Ca2+ sites of aragonite : an ab initio study

• 資料種別: 記事
• タイトル: Incorporation of Mg2+ in surface Ca2+ sites of aragonite : an ab initio study
• 著者・編者: Jun Kawano; Hiroshi Sakuma; Takaya Nagai
• 出版事項: 日本 : Springer science+business media
• 出版年月日等: 2015-04-02
• 出版年（W3CDTF）: 2015-04-02
• タイトル（掲載誌）: Progress in earth and planetary science
• 巻号年月日等（掲載誌）: 2(7)
• 掲載巻: 2(7)
• ISSN（掲載誌）: 2197-4284
• ISSN-L（掲載誌）: 2197-4284
• 本文の言語コード: eng
• DOI: 10.1186/s40645-015-0039-4; https://doi.org/10.1186/s40645-015-0039-4
• 国立国会図書館永続的識別子: info:ndljp/pid/9381662; https://dl.ndl.go.jp/pid/9381662
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• 収集根拠: オンライン資料収集制度
• 受理日（W3CDTF）: 2015-06-09T00:17:00+09:00
• 保存日（W3CDTF）: 2015-04-20
• 記録形式（IMT）: application/pdf
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• 要約等: First-principles calculations of Mg2+-containing aragonite surfaces are important because Mg2+ can affect the growth of calcium carbonate polymorphs. New calculations that incorporate Mg2+ substitution for Ca2+ in the aragonite {001} and {110} surfaces clarify the stability of Mg2+ near the aragonite surface and the structure of the Mg2+-containing aragonite surface. The results suggest that the Mg2+ substitution energy for Ca2+ at surface sites is lower than that in the bulk structure and that Mg2+ can be easily incorporated into the surface sites; however, when Mg2+ is substituted for Ca2+ in sites deeper than the second Ca2+ layer, the substitution energy approaches the value of the bulk structure. Furthermore, Mg2+ at the aragonite surface has a significant effect on the surface structure. In particular, CO3 groups rotate to achieve six-coordinate geometry when Mg2+ is substituted for Ca2+ in the top layer of the {001} surface or even in the deeper layers of the {110} surface. The rotation may relax the atomic structure around Mg2+ and reduces the substitution energy. The structural rearrangements observed in this study of the aragonite surface induced by Mg2+ likely change the stability of aragonite and affect the polymorph selection of CaCO3.
• DOI: 10.1186/s40645-015-0039-4; https://doi.org/10.1186/s40645-015-0039-4
• オンライン閲覧公開範囲: インターネット公開
• 著作権情報: Creative Commons Attribution 4.0 International
• 関連情報（URI）: https://hdl.handle.net/2115/60343; http://id.ndl.go.jp/digimeta/9381662; https://dl.ndl.go.jp/pid/9381662; http://link.springer.com/content/pdf/10.1186/s40645-015-0039-4.pdf; http://link.springer.com/article/10.1186/s40645-015-0039-4/fulltext.html; http://link.springer.com/content/pdf/10.1186/s40645-015-0039-4; http://hdl.handle.net/2115/60343
• 参照: Observing crystal growth processes in computer simulations; https://cir.nii.ac.jp/crid/1360004232423747840; Strong Coupling between Biomineral Morphology and Sr/Ca of Arctica islandica (Bivalvia)—Implications for Shell Sr/Ca-Based Temperature Estimates; https://cir.nii.ac.jp/crid/1360017282215649920; Speciation of magnesium in monohydrocalcite: XANES, ab initio and geochemical modeling; https://cir.nii.ac.jp/crid/1360285707143455744; Rearing in strontium-enriched water induces vaterite otoliths in the Japanese rice fish, <i>Oryzias latipes</i>; https://cir.nii.ac.jp/crid/1360584339756265472; Synthesis of needle-like aragonite using carbonation method: A review; https://cir.nii.ac.jp/crid/1390303321513115776
• 参照: Atomic and electronic structures of CaCO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow/><mml:mn>3</mml:mn></mml:msub></mml:math>surfaces; https://cir.nii.ac.jp/crid/1050001202936704128; The Arrangement of First- and Second-shell Water Molecules Around Metal Ions: Effects of Charge and Size; https://cir.nii.ac.jp/crid/1360011145395059968; Principles of Crystal Nucleation and Growth; https://cir.nii.ac.jp/crid/1360011145678838528; Mg/Ca Partitioning Between Aqueous Solution and Aragonite Mineral: A Molecular Dynamics Study; https://cir.nii.ac.jp/crid/1360011145905410944; Precipitation diagram of calcium carbonate polymorphs: its construction and significance; https://cir.nii.ac.jp/crid/1360574093798248704; Electronic, optical and bonding properties of MgCO3; https://cir.nii.ac.jp/crid/1360574095213957248; Thermodynamics of solvation of ions. Part 5.—Gibbs free energy of hydration at 298.15 K; https://cir.nii.ac.jp/crid/1360574095698814080; Mg/Ca Thermometry in Coral Skeletons; https://cir.nii.ac.jp/crid/1360574095929302272; Difference in the Conformation and Dynamics of Aspartic Acid on the Flat Regions, Step Edges, and Kinks of a Calcite Surface: A Molecular Dynamics Study; https://cir.nii.ac.jp/crid/1360846641603091072; Surface Tension Alteration on Calcite, Induced by Ion Substitution; https://cir.nii.ac.jp/crid/1360848658165970816; Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set; https://cir.nii.ac.jp/crid/1360855568710115712; Hydration Energies and Structures of Alkaline Earth Metal Ions, M²⁺(H₂O)<i>_n</i>, <i>n</i> = 5−7, M = Mg, Ca, Sr, and Ba; https://cir.nii.ac.jp/crid/1361137045722089344; The Role of Mg ²⁺ as an Impurity in Calcite Growth; https://cir.nii.ac.jp/crid/1361137046106587008; <i>VESTA</i>: a three-dimensional visualization system for electronic and structural analysis; https://cir.nii.ac.jp/crid/1361699994260185088; Atomistic simulation of the differences between calcite and dolomite surfaces; https://cir.nii.ac.jp/crid/1361699995508447360; Surface–water interactions in the dolomite problem; https://cir.nii.ac.jp/crid/1361699995673403904; <i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium; https://cir.nii.ac.jp/crid/1361981470133794816; Energetic clues to pathways to biomineralization: Precursors, clusters, and nanoparticles; https://cir.nii.ac.jp/crid/1362262944787723264; Thermodynamics of ion hydration and its interpretation in terms of a common model; https://cir.nii.ac.jp/crid/1362544418497576832; Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction analyses of mineral and organic matrix during heating of mother of pearl (nacre) from the shell of the molluscPinctada maxima; https://cir.nii.ac.jp/crid/1362544420237982592; Generalized Gradient Approximation Made Simple; https://cir.nii.ac.jp/crid/1362544421266779264; Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set; https://cir.nii.ac.jp/crid/1362825894362814848; From ultrasoft pseudopotentials to the projector augmented-wave method; https://cir.nii.ac.jp/crid/1363107371039095040; General model for calcite growth kinetics in the presence of impurity ions; https://cir.nii.ac.jp/crid/1363670319707521280; Electronic, optical and bonding properties of CaCO3 calcite; https://cir.nii.ac.jp/crid/1363951795919299072; <i>Ab initio</i>molecular dynamics for liquid metals; https://cir.nii.ac.jp/crid/1364233270509817600; The role of magnesium in the growth of calcite: An AFM study; https://cir.nii.ac.jp/crid/1364233270841150592; Surface Structure and Morphology of Calcium Carbonate Polymorphs Calcite, Aragonite, and Vaterite: An Atomistic Approach; https://cir.nii.ac.jp/crid/1364233270931200512; The behavior of various inorganic ions in the separation of calcium carbonate from a bicarbonate solution; https://cir.nii.ac.jp/crid/1523388079960130176
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• 書誌ID（NDLBibID）: 9381662; http://id.ndl.go.jp/bib/9381662
• NII論文ID: 120005677757