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.

中文翻译：

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通过振动光谱表征金刚石中的B中心缺陷：一种量子力学方法

金刚石的B中心由一个空位组成，该空位的第四个最近邻为氮原子，已在量子力学水平上使用全电子高斯型基集，混合泛函和周期超单元方法进行了研究。 。为了模拟各种缺陷浓度，已经考虑了四个立方超级电池，分别包含（在产生空位之前）64、216、512和1000个原子。尽管B中心不影响钻石的拉曼光谱，但IR光谱中出现了几个强烈的峰，这应该使我们能够识别出此缺陷。事实证明，萨瑟兰（Sutherland）在1954年提出的七个峰位于328、780、1003、1171、1332、1372和1426 cm ^–1，并且经常被称为B中心的指纹，在任何浓度下，前一个和后三个都不出现在模拟光谱中。模式的图形动画确定了其余三个模式的属性，还允许调查整个模式的性质。