Geometries, electronic structures, and energetic parameters of the first-row transition metal doped aluminum clusters Al16M
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Using quantum chemical approaches, the geometry, stability, electronic structure, and magnetic property of neutral Al16M clusters with M being a first-row 3d transition metal atom, including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn were investigated in this work.
Nội dung trích xuất từ tài liệu:
Geometries, electronic structures, and energetic parameters of the first-row transition metal doped aluminum clusters Al16M
Nội dung trích xuất từ tài liệu:
Geometries, electronic structures, and energetic parameters of the first-row transition metal doped aluminum clusters Al16M
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Density functional theory calculation Transition metal doped aluminum cluster Electronic structure Ionization potential Exohedral structuresGợi ý tài liệu liên quan:
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