有序Al-Li金属化合物的成键特征与电荷偏移

The Bonding Characteristic and Charge Deviation of Ordered Al Li Intermetallic Compounds

用余氏金属价键理论计算了Ｆｃｃ基有序Ａｌ－Ｌｉ金属间化合物的键参量和原子间成键的电荷偏移量。结果表明：要形成较强的Ａｌ－Ｌｉ键，Ａｌ原子将偏移部分共价电子给Ｌｉ原子用于共价成键，而这一过程中Ａｌ原子的外层电子状态并没有明显的改变。

The bonding parameter and charge deviation of Fcc base ordered Al Li intermetallic compounds have been calculated by using metal valence bond theory. The results show that in order to form stronger Al Li bond,there are some charge deviation from Al atom to Li atom to form covalent bond.In this case,there is no evident change in the outer electronic state of Al atom.