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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach
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Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach

机译：振动谱的钻石中B中心缺陷的表征：量子机械方法

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摘要

The B-center in diamond, which consists of a vacancy whose four first nearest-neighbors are nitrogen atoms, has been investigated at the quantum-mechanical level with an all-electron Gaussian-type basis set, hybrid functionals, and the periodic supercell approach. To simulate various defect concentrations, four cubic supercells have been considered, containing (before the creation of the vacancy) 64, 216, 512, and 1000 atoms, respectively. Whereas the B-center does not affect the Raman spectrum of diamond, several intense peaks appear in the IR spectrum, which should permit us to identify this defect. It turns out that of the seven peaks proposed by Sutherland in 1954, located at 328, 780, 1003, 1171, 1332, 1372, and 1426 cm~(–1), and frequently mentioned as fingerprints of the B center, the first one and the last three do not appear in the simulated spectrum at any concentration. The graphical animation of the modes confirms the attribution of the remaining three and also permits investigation of the nature of the full set of modes.
机译：钻石中的B中心由四个第一邻近邻居是氮原子的空位，在量子 - 机械水平上进行了全电子高斯型基础集，混合功能和周期超级电池方法研究。为了模拟各种缺陷浓度，已经考虑了四个立方体超级细胞，含有（在创造空位之前）64,216,512和1000原子。虽然B中心不会影响钻石的拉曼光谱，但IR光谱中出现了几个强烈的峰，这应该允许我们识别这种缺陷。事实证明，Suthelland 1954年提出的七个峰，位于328,780,1003,1171,1332,1372和1426cm〜（-1），并且通常被提到为B中心的指纹，第一个最后三个在任何浓度下都不出现在模拟频谱中。模式的图形动画证实了其余三种的归属，并且还允许调查全套模式的性质。

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