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The study of the electronic structures and properties of pure and transition metal-doped silicon nanoclusters: a density functional theory approach

✍ Scribed by Bandyopadhyay, Debashis

Book ID
118053045
Publisher
Taylor and Francis Group
Year
2009
Tongue
English
Weight
1013 KB
Volume
35
Category
Article
ISSN
0892-7022

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The stable geometries, electronic and magnetic properties of MgO sheets with Mg atom substituted by 3d transition metals (TM) (Mn, Fe, Co, and Ni) were investigated by First-principles calculations. The atomic structures of Co-and Ni-doped MgO sheets undergo larger distortions than those of Mn-and F