Recent progress in the computational study of transition metal doped Si clusters
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Computational investigations on silicon clusters (Sin) in combination with atomic transition metal (TM) impurities are reviewed in this contribution. Emphasis is placed on studies that focus on the size exohedral to endohedral evolution features of TMSin, such as the critical ligand number for the transition from equilibrium geometry. Geometric, energetic, electronic and magnetic characteristic of TMSin are discussed in the size region n ≤ 20. It is pointed out that selected TMSin systems with n = 12 and n = 16 emerge from present computational research as the most promising candidates for building blocks of novel nanomaterials.
2010 ◽
Vol 132
(44)
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pp. 15589-15602
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2020 ◽
Vol 18
(3)
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pp. 391-399
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2009 ◽
Vol 6
(2)
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pp. 257-269
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2013 ◽
Vol 138
(19)
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pp. 194301
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2007 ◽
Vol 13
(3)
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pp. 810-822
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2020 ◽
Vol 403
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pp. 213095
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