( 1. 中南大学 资源加工与生物工程学院， 长沙 410083；
2. 北京科技大学 材料科学与工程学院， 北京 100083)
摘 要: 采用密度泛函量子化学计算方法，获得了在B3LYP/6-311++G（2d）（5D, 7F）理论水平上2-氨基-5-巯基-1, 3, 4-噻二唑（简称AMT）4种互变异构体的平衡几何构型、 能量和电荷分布， 证实了4种互变异构体的所有原子处于同一平面， 且有一种异构体最稳定。研究结果表明： AMT4种异构体中的环骨架具有芳香性， AMTc与Cu形成的缓蚀膜层是Cu（Ⅰ）与AMTc中的7N和2S原子分别形成共价键和配位键相互交错而成。 计算了AMT4种异构体的谐振频率和红外光谱强度。
关键字: CMP抛光液； AMT； 缓蚀剂； 密度泛函计算；从头计算
（ 1. School of Mineral Processing and Bioengineering,
Central South University, Changsha 410083, China;
2. School of Materials Science and Engineering,
University of Science and Technology Beijing,
Beijing 100083, China）
Abstract: Density function theory （DFT） calculation at the level of B3LYP/6-311++G（2d）（5D, 7F） were done to predict the geometry structures, total energy and net charges of the four dynamic isomers of 2-aminino-5-mercapto-1, 3, 4-thiadizole（AMT）. The facts that the atoms in AMT are lying in a plane and one kind of AMT is the most stable one have been approved. The results also indicate that the cycle frameworks in the four dynamic isomers are aroma, and the corrosion mitigation film of AMTc and Cu is formed by the covalent bond of Cu（I） with 7N atom in AMTc and the coordinate bond of Cu with 2S atom in ATMc. The intensity of intrared light are calculated for the four dynamic isomer of AMT, and shown in the IR spectrum.
Key words: CMP slurry; AMT; Inhibitor; density function theory; ab initio
