Abstract: 利用量子化学近似计算方法MNDO和红外光谱法研究了晶体硅中氢和硼的相互作用.结果表明,原子氢束缚在离代位硼原子约1.25A的球面能谷中,可绕硼转动,形成一个动态的硼-氢复合体,从而钝化硼.B-H对的动态性质导致对应的1875cm~(-1)红外吸收峰的宽化,这种状态可保持到10K.
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Manuscript received: 19 August 2015 Manuscript revised: Online: Published: 01 October 1989
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