重新植入SiO2-host基质的MRO伴随模式：基于XPS和DFT的场景
The MRO-accompanied modes of Re-implantation into SiO2-host matrix: XPS and DFT based scenarios
摘要：
在XPS和DFT电子结构分析的基础上，推导并讨论了脉冲Re注入SiO_2基质的几种可能的情况：（1）低Re浓度模式--在氧空位附近形成具有类Re_2 O_7原子和电子结构的替位型和间隙型混合杂质;（ii）高Re杂质浓度模式->间隙Re金属团簇的制造伴随着类ReO 2原子结构的形成和（iii）中间瞬态模式，其中Re杂质浓度增加，当出现间隙缺陷团簇的前驱体并在基质结构中生长时。作为中间瞬态模的序列之一，发现稀土金属对最终价带结构的贡献占多数的放大区。结果表明，在a-SiO_2基质的初始氧子网络中，由于出现了混合缺陷组态，大多数合格的和讨论的模式都伴随着MRO（middle range ordering）畸变。
英文摘要：
The following scenarios of Re-embedding into SiO2-host by pulsed Re-implantation were derived and discussed after XPS-and-DFT electronic structure qualification: (i) low Re-impurity concentration mode -> the formation of combined substitutional and interstitial impurities with Re2O7-like atomic and electronic structures in the vicinity of oxygen vacancies; (ii) high Re-impurity concentration mode -> the fabrication of interstitial Re-metal clusters with the accompanied formation of ReO2-like atomic structures and (iii) an intermediate transient mode with Re-impurity concentration increase, when the precursors of interstitial defect clusters are appeared and growing in the host-matrix structure occur. An amplification regime of Re-metal contribution majority to the final Valence Band structure was found as one of the sequences of intermediate transient mode. It was shown that most of the qualified and discussed modes were accompanied by the MRO (middle range ordering) distortions in the initial oxygen subnetwork of the a-SiO2 host-matrix because of the appeared mixed defect configurations.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
