期刊
PHYSICAL REVIEW LETTERS
卷 99, 期 13, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.99.136801
关键词
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The origin of electron trapping and negative charging of hydroxylated silica surfaces is predicted based on accurate quantum-mechanical calculations. The calculated electron affinities of the two dominant neutral paramagnetic defects, the nonbridging oxygen center, equivalent to Si-O-center dot, and the silicon dangling bond, equivalent to Si-center dot, demonstrate that both defects are deep electron traps and can form the corresponding negatively charged defects. We predict the structure and optical absorption energies of these diamagnetic defects.
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