【摘 要】
：
Using the one-atom theory (OA) of pure metals, the atomic states of Ru metal with hcp structure, fcc structure, bcc structure and liquid state were determined a
【机 构】
：
College of Chemistry and Chemical Engineering
【基金项目】
：
国家自然科学基金;湖南省自然科学基金
论文部分内容阅读
Using the one-atom theory (OA) of pure metals, the atomic states of Ru metal with hcp structure, fcc structure, bcc structure and liquid state were determined as follows: [Kr](4dn)3.78(4dc)2.22(5sc)1.77(5sf)0.23, ψa(fcc-Ru)=[Kr](4dn)3.70(4dc)2.44 (5sc)1.42(5sf)0.44,ψ a(bcc. Ru)=[Kr](4dn)4.00(4dc)2.22(5sc) 1.56(5sf)0.22, ψa(L-Ru)=[Kr](4dn)4.00(4dc)2.00(5sc)1.52(5sf)0.48. The potential curve and physical properties as a function of temperature for hcp-Ru such as lattice constant, cohesive energy, linear thermal expansion coefficient, specific heat and Gibbs energy and so on were calculated quantitatively. The theoretical results are in excellent agreement with experimental value. The relationship between the atomic states and catalytic performance was explained qualitatively and these supplied the designation of Ru metal and relative materials with theoretical instruction and complete data.
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