RuH_2和RuN_2固态分子热力学稳定性的理论研究

Theoretical study of thermodynamic stability of RuH_2 and RuN_2 molecules

用密度泛函B3LYP方法计算了RuH2和RuN2分子的结构和不同温度下的热力学函数及生成反应的标准焓变ΔHo、标准熵变ΔSo和标准自由能变ΔGo.结果表明,温度低于698.15 K时固态RuH2具有热力学稳定性,温度低于398.15 K时固态RuN2具有热力学稳定性.

Thermodynamic functions for RuH2 and RuN2 have been calculated using density functional theory B3LYP method, and the standard formed thermodynamic functions for RuH2 and RuN2 molecules have been worked out by thermodynamic method. The calculation results show that RuH2 molecules have thermodynamic stability under 698.15 K and RuN2 molecules have thermodynamic stability under 398.15 K.