(中国石油大学(华东) 机电工程学院，东营257061)
摘 要: 运用固体与分子经验电子理论，计算Au-Cu系金属间化合物的价电子结构、共价键键能及晶体理论结合能。计算结果表明：金属间化合物Au3Cu、AuCu、AuCu3的最强键分别为Au—Au键、AuⅠ—AuⅡ键、Au—Cu键，最强键键能分别为10.728 6、10.038和10.163 0 kJ/mol，晶体理论结合能分别为401.25、363.64和381.02 kJ/mol。用EET理论计算的晶体结合能值与用特征晶体理论计算的晶体结合能值基本吻合。3种化合物中，Au3Cu的最强键键能和晶体理论结合能最大，因此其稳定性最好。
关键字: Au-Cu体系；金属间化合物；经验电子理论；价电子结构；结合能
（School of Electromechanical Engineering, China University of Petroleum (Huadong), Dongying 257061, China）
Abstract:The valence electron structures and cohesive energies of Au-Cu system intermetallic compounds were calculated based on the empirical electron theory of solids and molecules (EET). The results show that the strongest bonds of Au3Cu, AuCu and AuCu3 are Au—Au bond, AuⅠ—AuⅡ bond and Au—Cu bond, respectively, the energies of the strongest bonds are 10.728 6, 10.038 and 10.163 0 kJ/mol, respectively, and the theoretical cohesive energies are 401.25, 363.64 and 381.02 kJ/mol, respectively. The cohesive energy values calculated with EET theory are roughly consistent with those calculated by characteristic crystal theory. Among the three compounds, Au3Cu has the strongest bond energy and the biggest cohesive energy, therefore its stability is the best.
Key words: Au-Cu system; intermetallic compound; empirical electron theory; valence electron structure; cohesive energy
