重碳负载TiO2中含氧空位的Cu杂质的聚集倾向增强--体相和表面形貌
Enhanced clustering tendency of Cu-impurities with a number of oxygen vacancies in heavy carbon-loaded TiO2 - the bulk and surface morphologies
摘要：
超过阈值的碳负载（~50 at.%）初始TiO 2-主体和后Cu-敏化（~7 at.%）使用脉冲离子注入技术以顺序模式进行，在包埋的顺序阶段之间具有1小时的真空空闲循环。采用XPS宽扫描元素分析、芯能级和价带图谱对最终的Cx-TiO 2：Cu样品进行了鉴定。所获得的结果进行了讨论，采用DFT计算的理论背景。结合XPS和DFT分析，可以建立和证明合成样品的最终公式为Cx-TiO 2：[Cu+][Cu 2 +]的块体和Cx-TiO 2：[Cu+][Cu 0]的薄膜。结果表明，在重碳负载模式下，剩余的大部分中性C-C键（sp3-型）占主导地位，只有缺少嵌入的碳才能形成O-C=O团簇。没有价基带宽度改变后，建立顺序的碳-铜改性的初始TiO 2-主机的原子结构，除了占主导地位的Cu 3s状态后，铜敏化。中性碳低维杂质作为新相生长的前体的关键作用被证明为铜敏化的Cx-TiO 2中间态主机。
英文摘要：
The over threshold carbon-loadings (~50 at.%) of initial TiO2-hosts and posterior Cu-sensitization (~7 at.%) was made using pulsed ion-implantation technique in sequential mode with 1 hour vacuum-idle cycle between sequential stages of embedding. The final Cx-TiO2:Cu samples were qualified using XPS wide-scan elemental analysis, core-levels and valence band mappings. The results obtained were discussed on the theoretic background employing DFT-calculations. The combined XPS and DFT analysis allows to establish and prove the final formula of the synthesized samples as Cx-TiO2:[Cu+][Cu2+] for the bulk and Cx-TiO2:[Cu+][Cu0] for thin-films. It was demonstrated the in the mode of heavy carbon-loadings the remaining majority of neutral C-C bonds (sp3-type) is dominating and only a lack of embedded carbon is fabricating the O-C=O clusters. No valence base-band width altering was established after sequential carbon-copper modification of the atomic structure of initial TiO2-hosts except the dominating majority of Cu 3s states after Cu-sensitization. The crucial role of neutral carbon low-dimensional impurities as the precursors for the new phases growth was shown for Cu-sensitized Cx-TiO2 intermediate-state hosts.
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