Computational investigations on semiconductor (silicon or germanium) clusters (Sinor Gen) in combination with transition metal (M) impurities are reviewed in this contribution. Emphasis is placed on investigations that focus on the size evolution features of MmSi n(or MmGen) such as the critical ligand number for the transition from exohedral to endohedral equilibrium geometry. Geometric, energetic, electronic, and magnetic characteristics of MmSi n or MmGen systems are discussed. It is pointed out that selected MmSin systems with n = 12 and n = 16 and MmGen with n = 10 or 12 and n = 16 emerge from present computational research in the size region of n ≤ 20 as the most promising candidates for building blocks of novel nanomaterials. In addition, comparison is made between MmSin and MmGen clusters.
| Identifer | oai:union.ndltd.org:ETSU/oai:dc.etsu.edu:etsu-works-18567 |
| Date | 01 February 2009 |
| Creators | Han, Ju G., Hagelberg, Frank |
| Publisher | Digital Commons @ East Tennessee State University |
| Source Sets | East Tennessee State University |
| Detected Language | English |
| Type | text |
| Source | ETSU Faculty Works |
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