Thermodynamic properties of the most stable gaseous small silicon-carbon clusters in their ground states

  title={Thermodynamic properties of the most stable gaseous small silicon-carbon clusters in their ground states},
  author={Juanli Deng and Kehe Su and Xin Wang and Qingfeng Zeng and Laifei Cheng and Yongdong Xu and Litong Zhang},
  journal={The European Physical Journal D},
The most stable structures of gaseous SimCn (3 ⩽ n+m ⩽ 6) clusters in their ground electronic states are determined with the high level electronic correlation method QCISD(T)/g3large. Thermodynamic properties on heat capacity (Cp,mΘ), entropy (SmΘ), Gibbs energy function (−[GΘ −HΘ(Tr)]/T) and enthalpy function (HΘ−HΘ(Tr)) are predicted with standard statistical thermodynamics using the structure parameters and vibrational frequencies obtained with B3PW91/6-31G(d) method combined with the… Expand
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