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Full-Text Articles in Physical Sciences and Mathematics
Predictive Coupled-Cluster Isomer Orderings For Some SiNCM (M, N ≤ 12) Clusters: A Pragmatic Comparison Between Dft And Complete Basis Limit Coupled-Cluster Benchmarks, Jason N. Byrd, Jesse J. Lutz, Duminda S. Ranasinghe, Yifan Jin, Ajith Perera, Xiaofeng F. Duan, Larry W. Burggraf, John A. Montgomery Jr.
Predictive Coupled-Cluster Isomer Orderings For Some SiNCM (M, N ≤ 12) Clusters: A Pragmatic Comparison Between Dft And Complete Basis Limit Coupled-Cluster Benchmarks, Jason N. Byrd, Jesse J. Lutz, Duminda S. Ranasinghe, Yifan Jin, Ajith Perera, Xiaofeng F. Duan, Larry W. Burggraf, John A. Montgomery Jr.
Faculty Publications
The accurate determination of the preferred Si12C12 isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly efficient exciton materials for opto-electronic devices. In order to definitively identify preferred isomeric structures for silicon carbon nano-clusters, highly accurate geometries, energies and harmonic zero point energies have been computed using coupled-cluster theory with systematic extrapolation to the complete basis limit for set of silicon carbon clusters ranging in size from SiC3 to Si12C12. It is found that post-MBPT(2) correlation energy plays a …
The Closo-Si12C12 Molecule From Cluster To Crystal: A Theoretical Prediction, Xiaofeng F. Duan, Larry W. Burggraf
The Closo-Si12C12 Molecule From Cluster To Crystal: A Theoretical Prediction, Xiaofeng F. Duan, Larry W. Burggraf
Faculty Publications
The structure of closo-Si12C12 is unique among stable SinCm isomers (n, m > 4) because of its high symmetry, π–π stacking of C6 rings and unsaturated silicon atoms at symmetrical peripheral positions. Dimerization potential surfaces reveal various dimerization reactions that form between two closo-Si12C12 molecules through Si–Si bonds at unsaturated Si atoms. As a result the closo-Si12C12 molecule is capable of polymerization to form stable 1D polymer chains, 2D crystal layers, and 3D crystals. 2D crystal structures formed by side-side polymerization satisfy eight Si valences on each monomer …