OH和OH与Si111面的相互作用机理研讨.pdfVIP

- OH 和OH与Si(111)面的相互作用机理研究 齐 齐，孙岳明＊ （江苏省南京市江宁区东南大学化学化工学院sun@seu.edu.cn ,211189 ） - 摘 要： 利用高斯 98 中的Hartree-Fock(HF) 研究了OH 和OH与Si(111)面种吸附位(顶位，桥位) 的吸附作用 机理，考虑了OH- - 垂直进攻和倾斜进攻的基础上能量曲线表明： OH 和OH顶位倾斜吸附最稳定，而且空间 构型符合空间位阻最小和最佳成键方向。用HF和DFT/b3lyp模拟了了OH-和OH在Si(111)面拉离硅原子的反 应势能曲线。结果表明:OH- 和OH 的极化在拉离 Si原子都起着很重要的作用，DFT方法计算的结果与实际 更吻合。 关键词 硅; 腐蚀; 吸附; 势能曲线; The Mechanism Study of Interaction of OH- with Si(111) surface QiQi, Sun YueMing (College of Chemistry and Chemical Engineering, NanJing, JiangNing, 211189) - Abstract: Adsorption process of OH and OH on Si(111)surface were analyzed using Hartree-Fock module and removing process of silicon atom was simulated by DFT and Hartree-Fock in Gaussian98 package. OH- attacks in direct and tilted way at two possible positions(top, bridge,)on Si(111)surface, energy curves shows that is the top tilted site is the the most favorable position, which is in agreement the least steric hindrance and in the most favorable bonded direction. Calculations show that OH and OH- impose equal importance on etching silicon atom, and the result from DFT fit well 第 166 页 with the theory. Keyword: Si ;Etching; Adsorption; Energy curve; 硅微机械加工广泛应用在集成电路,微传感器,微制动设备的器件,而各向异性化学腐蚀加工技术由于廉 价,方便, 同时可以提供物理损害小的结构; 不仅如此,它可以提供其它技术难以达到的悬梁结构,故各向异性 腐蚀在nm尺度硅微机械加工中最关键的技术之一[1,2] , 故此反应的实验现象及其机理的研究基本从未间断 过。而各向异性腐蚀速率同晶面，最重要的腐蚀剂KOH ，NaOH, LiOH,NH OH, N