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首页> 外文期刊>Physica, B. Condensed Matter >Under-coordinated atoms induced local strain, quantum trap depression and valence charge polarization at W stepped surfaces
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Under-coordinated atoms induced local strain, quantum trap depression and valence charge polarization at W stepped surfaces

机译：配位不足的原子在W阶跃表面上引起局部应变，量子阱陷落和化合价极化

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摘要

We have explored the effects of atoms under-coordination on surface structure relaxation, binding energy shift of W stepped surfaces and valence charge polarization by the method of incorporating bond order-length-strength (BOLS) correlation mechanism into high-resolution X-ray photoluminescence spectra (XPS) measurements as well as density functional theory (DFT) calculations. Results show that the 4f_(7/2) energy levels of bulk, surface skin and step edge W atoms shift deeper from 2.17 to 2.69 eV with respect to that of the isolated W (28.91±0.01 eV) atoms, while the valence charge energy shift upper from inner to outer layer and from bulk to stepped edge. The surface bond contraction occurs around under-coordinated atoms after geometry relaxation calculation. Consistency among BOLS calculations, DFT calculation and experimental measurements clarifies that the surface bond contraction and consolidation due to the effects of under-coordination atoms induce potential trap depression, which provides perturbation to the Hamiltonian and hence contributes to the surface core level shift deeper, and that the surface valence charge are polarized by the densely trapped core-level electrons to upper energy.
机译：通过结合键序-长度-强度（BOLS）相关机制到高分辨率X射线光致发光中，研究了配位不足对表面结构弛豫，W阶跃表面的结合能移动和价态电荷极化的影响。光谱（XPS）测量以及密度泛函理论（DFT）计算。结果表明，相对于孤立的W（28.91±0.01 eV）原子，本体，表面皮肤和台阶边缘W原子的4f_（7/2）能级从2.17 eV移至2.69 eV较深，而化合价电荷能将上层从内层移到外层，从块状移到阶梯状边缘。计算几何弛豫后，表面键收缩发生在配位不足的原子周围。 BOLS计算，DFT计算和实验测量之间的一致性表明，由于配位不足原子的作用，表面键的收缩和固结会引起势阱陷落，从而给哈密顿量带来扰动，从而导致表面核能级更深移动，表面价电荷被密集俘获的核心能级电子极化为高能。

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