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Atomic structure and SiH_4-H_2 interactions of SiH_4(H_2)_2 from first principles

机译:SiH_4(H_2)_2的原子结构和SiH_4-H_2相互作用的第一性原理

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摘要

First-principles density-functional theory (DFT) calculations are used to understand the crystal structure, bonding, and vibrational properties of the recently discovered high-pressure SiH_4(H_2)_2 compound. We find a general decrease in the frequencies of the intramolecular H_2 stretching modes with increasing pressure, where the tetrahedral H_2 exhibit markedly stronger softening than octahedral H_2. Our DFT results suggest a weakening of the H_2 bond that is explained by increased orbital overlap and electron sharing between the silane and hydrogen molecules, which also account for the unusually high hydrogen capacity of SiH_4(H_2)_2.
机译:第一性原理密度泛函理论(DFT)计算用于了解最近发现的高压SiH_4(H_2)_2化合物的晶体结构,键合和振动特性。我们发现随着压力的增加,分子内H_2拉伸模式的频率普遍降低,其中四面体H_2比八面体H_2表现出明显更强的软化。我们的DFT结果表明H_2键的减弱是由硅烷和氢分子之间的轨道重叠增加和电子共享引起的,这也解释了SiH_4(H_2)_2异常高的氢容量。

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  • 来源
    《Physical review》 |2010年第17期|p.174103.1-174103.4|共4页
  • 作者单位

    Department of Materials Science and Engineering, University of California-Los Angeles, P.O. Box 951595, Los Angeles, California 90095-1595, USA;

    Department of Materials Science and Engineering, University of California-Los Angeles, P.O. Box 951595, Los Angeles, California 90095-1595, USA;

    Department of Materials Science and Engineering, University of California-Los Angeles, P.O. Box 951595, Los Angeles, California 90095-1595, USA;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    theory of crystal structure, crystal symmetry; calculations and modeling;

    机译:晶体结构理论;晶体对称性;计算和建模;

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