James Michael C, Croot Alex, May Paul W, Allan Neil L
School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom. Bristol Centre for Functional Nanomaterials, HH Wills Physics Laboratory, University of Bristol, Tyndall Avenue, Bristol BS8 1TL, United Kingdom.
J Phys Condens Matter. 2018 Jun 13;30(23):235002. doi: 10.1088/1361-648X/aac041. Epub 2018 Apr 26.
Density functional theory calculations were performed to model the adsorption of up to 1 monolayer (ML) of aluminium on the bare and O-terminated (1 0 0) diamond surface. Large adsorption energies of up to -6.36 eV per atom are observed for the Al-adsorbed O-terminated diamond surface. Most adsorption sites give a negative electron affinity (NEA), with the largest NEAs -1.47 eV on the bare surface (1 ML coverage) and -1.36 eV on the O-terminated surface (0.25 ML coverage). The associated adsorption energies per Al atom for these sites are -4.11 eV and -5.24 eV, respectively. Thus, with suitably controlled coverage, Al on diamond shows promise as a thermally-stable surface for electron emission applications.
进行了密度泛函理论计算，以模拟铝在裸露的和氧终止的（1 0 0）金刚石表面上吸附至多1个单层（ML）的情况。对于铝吸附的氧终止金刚石表面，观察到每个原子高达 -6.36 eV的大吸附能。大多数吸附位点给出负电子亲和势（NEA），在裸露表面（1 ML覆盖）上最大NEA为 -1.47 eV，在氧终止表面（0.25 ML覆盖）上为 -1.36 eV。这些位点每个铝原子的相关吸附能分别为 -4.11 eV和 -5.24 eV。因此，通过适当控制覆盖度，金刚石上的铝有望成为用于电子发射应用的热稳定表面。
