Predictive coupled-cluster isomer orderings for some Si${}_n$C${}_m$ ($m,n\le 12$) clusters; A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

Jason N. Byrd, Jesse J. Lutz, Yifan Jin +7

The accurate determination of the preferred ${\mathrm{Si}}_{12}{\mathrm{C}}_{12}$ isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related p…