Colour centres in irradiated diamonds. I
Colour centres in irradiated diamonds. I
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辐照钻石的色心。
DOI：
10.1098/rspa.1957.0138
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发表时间：
1957
期刊：
影响因子：
--
通讯作者：
M. J. Kearsley
中科院分区：
文献类型：
--
作者：
C. Coulson;M. J. Kearsley
已经对完美金刚石晶格中孤立空位的能级以及吸收光谱进行了理论计算。引入缺陷分子的概念。这使得熟悉的分子轨道理论能够应用于计算缺陷的电子结构。定量结果表明，观察到的 2·0 eV 谱带导致受辐射的钻石呈现蓝色，这是由于自旋和轨道允许在孤立的中性空位附近发生对称 1E→1T2 的电子跃迁。
A theoretical calculation of the energy levels, and hence absorption spectrum, of an isolated vacancy in an otherwise perfect diamond lattice has been made. The concept of a defect molecule is introduced. This enables familiar molecular orbital theory to be applied in calculating the electronic structure of the defect. The quantitative results suggest that the observed band at 2·0 eV causing irradiated diamonds to appear blue, is due to spin and orbitally allowed electronic transitions of symmetry 1E→1T2 in the neighbourhood of isolated neutral vacancies.