Heats of formation and thermochemical parameters of small silicon clusters and their ions, [formula omitted] with n = 2–13

Abstract

Total atomization energies and heats of formation of small silicon clusters Sin and their ions are calculated using G4 (n=2–13) and CCSD(T)/CBS (aug-cc-pV(n+d)Z for n=2–6) methods. Experimental data for Sin were available with large uncertainties. A new ground state structure for Si11- was located. Using ΔfH∘(Si,298K)=451.5kJ/mol, ΔfH∘(Sin,298K) are computed as: Si2: 588/588kJ/mol (G4/CBS), Si3: 625/632, Si4: 633/639, Si5: 669/692, Si6: 675/701, Si7: 698, Si8: 866, Si9: 872, Si10: 833, Si11: 996, Si12: 1051 and Si13: 1158. Adiabatic electron affinities, ionization, binding and dissociation energies of Sin are determined.