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Recent Progress in the Computational Study of Silicon and Germanium Clusters With Transition Metal Impurities

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.

Identiferoai:union.ndltd.org:ETSU/oai:dc.etsu.edu:etsu-works-18567
Date01 February 2009
CreatorsHan, Ju G., Hagelberg, Frank
PublisherDigital Commons @ East Tennessee State University
Source SetsEast Tennessee State University
Detected LanguageEnglish
Typetext
SourceETSU Faculty Works

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