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.
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| All Time | Past 365 days | Past 30 Days | |
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Recent progress in the computational study of transition metal doped Si clusters
In: Computing LettersSearch for other papers by Ju-Guang Han in
Current site
Google Scholar
PubMed
Search for other papers by Frank Hagelberg in
Current site
Google Scholar
PubMed
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.
| All Time | Past 365 days | Past 30 Days | |
|---|---|---|---|
| Abstract Views | 261 | 80 | 24 |
| Full Text Views | 3 | 2 | 1 |
| PDF Views & Downloads | 6 | 1 | 0 |
