(中國(guó)石油大學(xué)(華東) 機(jī)電工程學(xué)院，東營(yíng)257061)
摘 要: 運(yùn)用固體與分子經(jīng)驗(yàn)電子理論，計(jì)算Au-Cu系金屬間化合物的價(jià)電子結(jié)構(gòu)、共價(jià)鍵鍵能及晶體理論結(jié)合能。計(jì)算結(jié)果表明：金屬間化合物Au3Cu、AuCu、AuCu3的最強(qiáng)鍵分別為Au—Au鍵、AuⅠ—AuⅡ鍵、Au—Cu鍵，最強(qiáng)鍵鍵能分別為10.728 6、10.038和10.163 0 kJ/mol，晶體理論結(jié)合能分別為401.25、363.64和381.02 kJ/mol。用EET理論計(jì)算的晶體結(jié)合能值與用特征晶體理論計(jì)算的晶體結(jié)合能值基本吻合。3種化合物中，Au3Cu的最強(qiáng)鍵鍵能和晶體理論結(jié)合能最大，因此其穩(wěn)定性最好。
關(guān)鍵字: Au-Cu體系；金屬間化合物；經(jīng)驗(yàn)電子理論；價(jià)電子結(jié)構(gòu)；結(jié)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
