对吸附在 Mo (112) 表面上的 Sb 层进行的相对论 DFT 计算揭示了 Sb 吸附原子与表面的强烈相互作用。 在低覆盖率下，预计该层将形成 ac (2 × 2) 结构，而对于完整的 Sb 单层，最有利的结 …

2024年11月1日 · This paper presents the results of relativistic (with account for spin-orbit coupling) DFT calculations of the electronic structure of Bi bilayers adsorbed on the Mo (112) …

由于在众多领域的广泛应用，基于硼的纳米级结构处于当前研究的前沿。 在这里，我们报告了 Mo (112) 上有序硼结构的形成，通过低能电子衍射 (LEED) 和扫描隧道显微镜 (STM) 对其进行了研 …

2024年8月1日 · 最新的研究发现，通过密度泛函理论（DFT）计算，AgO和PdO单层可以稳定地吸附在Mo (112)表面上。 在这种结构中，Ag或Pd原子位于表面凹槽中，而氧原子则位于Mo表面 …

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The electronic states of bulk Mo and the (112) surface-derived states are seen to strongly hybridize with those of the Au overlayer, resulting in the formation of surface resonance states ...

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