Si（111）7 x7表面电荷密度的精细化
Charge Density Refinement of the Si (111) 7x7 Surface
摘要：
我们报道了利用X射线和高能电子衍射相结合的方法对Si（111）7 x7表面局域电荷密度的实验改进。通过对一个键心赝原子模型的微扰，实验发现吸附原子与其正下方的原子处于反键态。我们还能够通过实验改进0.26（4）e-从每个吸附原子位置到下面的层的电荷转移。这些结果进行了比较与全电位全电子密度泛函DFT计算。
英文摘要：
We report an experimental refinement of the local charge density at the Si (111) 7x7 surface utilizing a combination of x-ray and high energy electron diffraction. By perturbing about a bond-centered pseudoatom model, we find experimentally that the adatoms are in an anti-bonding state with the atoms directly below. We are also able to experimentally refine a charge transfer of 0.26(4) e- from each adatom site to the underlying layers. These results are compared with a full-potential all-electron density functional DFT calculation.
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。
