BTA在铜表面吸附的密度泛函理论研究

本文基于密度泛函理论(DFT)的第一性原理研究了苯并三氮唑(BTA)分子吸附于铜表面的反应活性特征及其吸附在三种不同取向晶面时的电荷转移以及成键情况，结果表明：BTA分子的亲电和亲核活性中心为N(1)、N(2)和C(5),在铜表面垂直吸附时为化学吸附，Cu原子的最外层价电子转移到N(2)原子上，两者形成配位键；BTA分子在三种不同取向的铜表面吸附时的吸附能大小为：Cu(110)_x>Cu(100)_x>Cu(111)_x(x=T、B、H),T表示顶位，B表示桥位，H表示空位；BTA吸附在Cu(111)面的转移电荷量：T(顶位)>B(桥位)>H(空位).

Density functional theory study on adsorption of BTA on Copper surface

Based on the first principle of density functional theory (DFT), the reactive characteristics of benzotriazole (BTA) molecules adsorbed on copper surface, charge transfer and bonding of benzotriazole (BTA) molecules adsorbed on three crystal planes with different orientations were studied in this paper. The results show that the electrophilic and nucleophilic active centers of BTA molecule are N (1), N (2) and C (5). The vertical adsorption on the copper surface is chemical adsorption. The outermost valence electrons of Cu atoms are transferred to N (2) atom and they form coordination bond. The adsorption energy of BTA molecules adsorbed on copper surfaces with three different orientations is: Cu (110)x > Cu (100)x > Cu (111)x (x = T, B, H). T represents the top position, B represents the bridge position, and H represents the hollow position. The amount of transferred charge adsorbed by BTA on Cu (111) surface: T(top position) > B(bridge position) > H(hollow position).