Density functional calculations using model clusters were performed to clarify the atomic-scale diffusion mechanism of an O2 molecule or an O atom in SiO2. The activation energy required for the O diffusion was estimated to be 1.3 eV, whereas that for the molecular O2 diffusion was revealed to be fairly low, 0.3 eV. This strongly suggests that the diffusing oxygen in SiO2 is primarily in a molecular form. The computational results were confirmed to be consistent between two SiO2 configurations of the cristobalit and quartz structures. Diffusion pathways and the related activation energies are shown to be well compatible with many recent works.
|ジャーナル||Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers|
|出版ステータス||Published - 2003 6月|
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