Physical Sciences and Mathematics Commons^™

Theoretical Investigation Of Stabilities And Optical Properties Of Si12C12 Clusters, Xiaofeng F. Duan, Larry W. Burggraf

Faculty Publications

By sorting through hundreds of globally stable Si₁₂C₁₂ isomers using a potential surface search and using simulated annealing, we have identified low-energy structures. Unlike isomers knit together by Si–C bonds, the lowest energy isomers have segregated carbon and silicon regions that maximize stronger C–C bonding. Positing that charge separation between the carbon and silicon regions would produce interesting optical absorption in these cluster molecules, we used time-dependent density functional theory to compare the calculated optical properties of four isomers representing structural classes having different types of silicon and carbon segregation regions. Absorptions involving charge transfer between segregated …