The influence of C2 dimers on the stability of TimCn metcar clusters
作者： Jan-Ole Joswig , Michael Springborg
DOI: 10.1063/1.2989958
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摘要: We present results of an investigation small TimCn clusters with different stoichiometries in order to throw light on the occurrence carbon dimers these structures. Previous studies transition metal (M) metallocarbohedrene (metcar) MmCn have proposed that C2 play a special role. In case metcars been observed several studies. shall show containing are energetically favored respect those only single atoms or trimers, especially when occupy corner positions cubic clusters. Moreover, we find structures more stable than corresponding double-cage metcars. Finally, highly symmetric Ti6C10 metcar cluster is presented and be global-minimum structure this stoichiometry.
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