NEUTRAL AND CATIONIC TITANIUM-DOPED SILICON CLUSTERS: GROWTH MECHANISM AND STABILIT
Keywords:doped-silicon clusters, growth mechanism, stability, density functional theory, cationic cluster.
We report ab-initio study on neutral and cationic titanium-doped silicon clusters TiSin0/+ (n = 1-10). The growth patterns for both neutral and charged clusters are revealed. The neutral TiSin clusters follow a consistent rule of addition: the larger TiSin cluster is built up by adding a Si atom on the smaller TiSin-1 cluster. However, the Ti atom prefers to substitute at a high-coordination position to form the cationic clusters. The neutral TiSin clusters is more stable than the pure Sin+1 clusters while the cationic TiSin+ is less stable than the pure ones. Both neutral and cationic clusters tend to loss Si atom rather than Ti atoms.
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