Molecular-dynamics calculation of the vibrational densities of states and infrared absorption of crystalline rare-gas mixtures.
Molecular-dynamics calculation of the vibrational densities of states and infrared absorption of crystalline rare-gas mixtures.
复制标题
晶体稀有气体混合物的振动态密度和红外吸收的分子动力学计算。
DOI：
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发表时间：
1992
期刊：
影响因子：
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通讯作者：
Bonadeo
中科院分区：
文献类型：
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作者：
Gonçalves;Bonadeo
利用分子动力学计算了在高度稀释极限下12种可能的Ne、Ar、Kr和Xe晶体混合物的缺陷位点周围弛豫、振动局部态密度和绝对红外吸收。我们发现晶格变形不随与杂质的距离而均匀衰减，它在确定有效相互作用中起着重要作用。态的振动局部密度表明，除Ar-Kr混合物外，轻杂质产生共振带，重杂质产生局域模式。红外吸收计算结果与实验数据吻合较好。讨论了用这些体系作为探针来精炼混合稀有气体相互作用势的可能性。
Relaxations around defect sites, vibrational local densities of states, and absolute infrared absorptions are computed on the twelve possible crystal mixtures of Ne, Ar, Kr, and Xe in the highly diluted limit, using molecular dynamics. We found that the lattice deformation does not decay uniformly with the distance from the impurity, and that it plays an important role in determining the effective interactions. Vibrational local densities of states show that, except for Ar-Kr mixtures, light impurities give resonant bands and heavy impurities produce localized modes. Infrared-absorption calculations show a good agreement with the experimental data. The possibility of refining mixed-rare-gas interaction potentials by use of these systems as probes is discussed.