苯并三氮唑及其衍生物与氧化亚铜晶体相互作用的MD模拟

MOLECULAR DYNAMICS SIMULATION OF INTERACTION BETWEEN CUPROUS OXIDE CRYSTAL AND BENZOTRIAZOLE DERIVATIVES

用分子动力学(MD)方法,模拟计算了4种铜缓蚀剂[苯并三氮唑(BTA)、5-羧甲基苯并三氮唑(CB-TAH-ME)、5-羧丁基苯并三氮唑(CBTAH-BU)、5-羧辛基苯并三氮唑(CBTAH-OC)]与Cu2O晶体的相互作用。结果表明,缓蚀剂分子与Cu2O晶体的结合能排序为CBTAH-OC>CBTAH-BU>CBTAH-ME>BTA。对体系各种相互作用以及对关联函数g(r)的分析表明,体系结合能主要来自库仑作用。在与Cu2O(001)晶面结合过程中,BTA及其衍生物分子发生了扭曲变形,且分子中的N原子与Cu2O晶体中的Cu原子之间形成了配位键。

The interactions between corrosion inhibitors, i.e. benzotriazole （BTA）, methyl of carboxybenzotria- zole （CBTAH-ME）, butyl of carboxybenzotriazole （CBTAH-BU）, octyl of carboxybenzotriazole （CBTAH-OC） and Cu20 crystal have been simulated by molecular dynamics （MD）. Results show that the order of binding en- ergies of corrosion inhibitors with Cu20 crystal is as follows： CBTAH-OC 〉CBTAH-BU 〉CBTAH-ME 〉BTA. The analysis of various interactions and pair correlation functions of all systems indicates that binding energies are mainly determined by coulomb interaction. Benzotriazole and its derivatives are deformed during their com- bining with the （001） face of Cu20 crystal, and coordination bonds are formed between the copper atoms in Cu20 crystal and the nitrogen atoms in corrosion inhibitors.