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氢分子在X_(12)N_(12)(X=B,Al)笼上的吸附

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摘要 基于密度泛函理论(DFT)计算了X12N12(X=B,Al)笼的电子结构,并系统研究了氢分子在其不等价位上的物理吸附。计算表明,最稳定的吸附模式是H2以侧位方式吸附在B/Al原子顶位,以端位方式吸附在N原子顶位,而在桥位和面位很难发生物理吸附。NBO分析表明,在B原子顶位,H2向B转移电荷,在N原子顶位,H2将被极化。
作者 马占林
出处 《甘肃科技》 2013年第9期78-80,共3页 Gansu Science and Technology
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