【摘要】 从团簇角度对TiNi形状记忆合金进行了量子化学从头算研究。设计并优化了等原子比(TiNi)x(x=2~4)簇的多种可能几何结构,并对较稳定构型进行电子结构的分析。结果表明,等原子比的(TiNi)n团簇以TiNi成键为主要分子骨架,小团簇有较多能量接近的异构体,TiTi成键对能量降低有较大贡献。更多还原

【Abstract】 The ab initio calculation studies have been performed by using cluster model for the TiNi cluster. The geometric structures of various (TiNi)x clusters (x from 2 to 4) were considered and optimized, and the electronic structures of more stable structures were analyzed, indicating the bonding between Ni and Ti has a strong interaction which forms a main framework in geometric proportion cluster. It is also found that there exist many low-lying isomers, and the TiTi bonds play an important role in reducing the energy.更多还原