Theoretical structure and surface energy of the reconstructed {01.2} form of calcite (CaCO 3) crystal

Two different reconstructions of the (01.2) face (Ca or CO 3 terminated) of calcite (CaCO 3) were studied: (i) R1 reconstruction: the outermost layer is based on the [0 1 0] × 1/3[2 1 1] rectangular mesh, which is symmetrical with respect to the c glide plane of the crystal, thus fulfilling the 2D s...

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Veröffentlicht in:	Surface science 2008-08, Vol.602 (16), p.2774-2782
Hauptverfasser:	Bruno, Marco, Massaro, Francesco Roberto, Prencipe, Mauro
Format:	Artikel
Sprache:	eng
Schlagworte:	Calcite Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Cross-disciplinary physics: materials science rheology Empirical calculations Exact sciences and technology Physics Quantum-mechanical calculations Surface formation energy Surface structure {01.2} form
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