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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 evolution features of TMSin, such as the critical ligand number for the transition from exohedral to endohedral 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.

10.1163/157404005776611493
/content/journals/10.1163/157404005776611493
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/content/journals/10.1163/157404005776611493
2005-12-01
2016-12-10

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