Molecular orbital calculation of graphite K-V X-ray emission spectra
Molecular orbital calculation of graphite K-V X-ray emission spectra
复制标题
石墨K-V X射线发射光谱的分子轨道计算
DOI：
10.1016/s0584-8547(98)00194-3
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发表时间：
1999
期刊：
影响因子：
--
通讯作者：
M. Motoyama
中科院分区：
文献类型：
--
作者：
T. Kaneyoshi;Y. Kowada;Takeo Tanaka;J. Kawai;M. Motoyama
DV-Xα分子轨道（MO）计算方法已应用于石墨的碳K-V X射线发射光谱。计算出的较大模型团簇的2p态密度（DOS）避免了团簇边缘悬空键的影响，与X射线发射光谱非常一致。计算出的 2p DOS 的 π 和 σ 子带解释了光谱的偏振行为。通过光谱的偏振定量讨论了石墨的取向。这些结果应用于机械研磨石墨的结构变化分析；通过X射线光谱和MO计算研究了球磨石墨的结构变化。结果表明，经过长达 1000 小时的研磨，石墨粉末发生细化，保持了石墨结构，并且进一步研磨改变了石墨层网络内的 C-C 键合。
The DV-Xα molecular orbital (MO) calculation method has been applied to the carbon K-V X-ray emission spectra of graphite. The calculated 2p density of states (DOS) of a larger model cluster, which avoided the influence of dangling bonds of the cluster edge, was in excellent agreement with the X-ray emission spectra. The calculated π and σ subbands of 2p DOS explained the polarized behavior of the spectra. The orientation of graphite was quantitatively discussed by means of polarization of the spectra. These results were applied to the analysis of the structural change of mechanical milled graphite; the structure change of the ball-milled graphite was studied by the X-ray spectroscopy and MO calculation. It was shown that the refinement of graphite powder occurred for up to 1000h of milling, keeping the graphite structure, and that a further milling changed the C-C bonding within the graphite layer network.