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首页> 外文期刊>Physical review >Pt_3Zr(0001): A substrate for growing well-ordered ultrathin zirconia films by oxidation
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Pt_3Zr(0001): A substrate for growing well-ordered ultrathin zirconia films by oxidation

机译：Pt_3Zr（0001）：通过氧化生长有序的超薄氧化锆薄膜的基板

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We have studied the surface of pure and oxidized PtjZr(OOOl) by scanning tunneling microscopy (STM), Auger electron microscopy, and density functional theory (DFT). The well-annealed alloy surface shows perfect long-range chemical order. Occasional domain boundaries are probably caused by nonstoichiometry. Pt_3Zr exhibits ABAC stacking along [0001]; only the A-terminated surfaces are seen by STM, in agreement with DFT results showing a lower surface energy for the A termination. DFT further predicts a stronger inward relaxation of the surface Zr than for Pt, in spite of the larger atomic size of Zr. A closed ZrO_2 him is obtained by oxidation in 10~(-7) mbar O_2 at 400 °C and post-annealing at ≈800℃. The oxide consists of an O-Zr-O Irilayer, equivalent to a (111) trilayer of the fluorite structure of cubic ZrO_2, but contracted laterally. The oxide forms a (~(1/2)19 x~(1/2)19)R22>° superstructure. The first monolayer of the substrate consists of Pt and contracts, similar to the metastable reconstruction of pure Pt(l 11). DFT calculations show that the oxide trilayer binds rather weakly to the substrate. In spite of the O-terminated oxide, bonding to the substrate mainly occurs via the Zr atoms in the oxide, which strongly buckle down toward the Pt substrate atoms if near a Pt position. According to DFT, the oxide has a band gap; STM indicates that the conduction band minimum lies ≈23 eV above E_F.
机译：我们已经通过扫描隧道显微镜（STM），俄歇电子显微镜和密度泛函理论（DFT）研究了纯的和氧化的PtjZr（OOOl）的表面。经过良好退火的合金表面显示出完美的长程化学有序性。偶然的区域边界可能是由非化学计量学引起的。 Pt_3Zr沿[0001]呈现ABAC堆叠； STM只看到A端表面，这与DFT结果一致，表明A端的表面能较低。尽管Zr的原子尺寸更大，但DFT进一步预测了表面Zr的向内弛豫比Pt强。通过在400°C下于10〜（-7）mbar O_2中氧化并在约800°C的温度下进行后退火，可获得封闭的ZrO_2 his。氧化物由O-Zr-O Iri层组成，相当于立方ZrO_2的萤石结构的（111）三层，但横向收缩。氧化物形成（〜（1/2）19 x〜（1/2）19）R22>°超结构。衬底的第一个单层由Pt和收缩组成，类似于纯Pt（11）的亚稳重构。 DFT计算表明，氧化物三层与基材的结合较弱。尽管有O端氧化物，但主要通过氧化物中的Zr原子键合至基材，如果Zr原子靠近Pt位置，则Zr原子会强烈向下弯曲。根据DFT，氧化物具有带隙； STM表示导带最小值位于E_F之上约≈23 eV。

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  • 来源
    《Physical review》 |2012年第3期|p.035451.1-035451.9|共9页
  • 作者

    Moritz Antlanger; Wernfried Mayr-Schmolzer; Jiff Pavelec; Florian Mittendorfer; Josef Redinger; Peter Varga; Ulrike Diebold; Michael Schmid;

  • 作者单位

    Institute of Applied Physics, Vienna University of Technology, 1040 Vienna, Austria;

    Institute of Applied Physics, Vienna University of Technology, 1040 Vienna, Austria,Center for Computational Materials Science, Vienna University of Technology, 1040 Vienna, Austria;

    Institute of Applied Physics, Vienna University of Technology, 1040 Vienna, Austria;

    Institute of Applied Physics, Vienna University of Technology, 1040 Vienna, Austria,Center for Computational Materials Science, Vienna University of Technology, 1040 Vienna, Austria;

    Institute of Applied Physics, Vienna University of Technology, 1040 Vienna, Austria,Center for Computational Materials Science, Vienna University of Technology, 1040 Vienna, Austria;

    Institute of Applied Physics, Vienna University of Technology, 1040 Vienna, Austria;

    Institute of Applied Physics, Vienna University of Technology, 1040 Vienna, Austria;

    Institute of Applied Physics, Vienna University of Technology, 1040 Vienna, Austria;

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    oxide surfaces; scanning tunneling microscopy (including chemistry induced with STM); oxidation;

    机译：氧化物表面扫描隧道显微镜（包括用STM诱导的化学反应）;氧化;

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