Our theoretical calculation and analysis show that the configuration of transition-metal (TM) atoms on iridium-doped graphene depends on the number of the d-state valence electrons of the TM atoms. TM atoms with three or less d-state valence electrons prefer to form a horizontal configuration and destroy the original C_3v symmetry of the substrate. If there are more than three (but not five) d-state valence electrons in a TM atom, the TM atom selects the site just on the top of the iridium atoms and thus forms a vertical configuration, and the C_3v symmetry of the iridium-doped graphene remains. For TM atoms with five d-state valence electrons and a closed s shell, the TM atoms and the iridium-doped graphene prefer to form an inclined configuration. The configuration regularity of the iridium-doped graphene-adsorbing TM atoms is attributed to the unique spin and orbital angular momentum of the electron in the iridium-doped graphene and the unique selection rule of the charge transfer under spin polarization.

我们的理论计算和分析表明，铱掺杂石墨烯上过渡金属 (TM) 原子的构型取决于 TM 原子​​的 d 态价电子数。具有三个或更少 d 态价电子的 TM 原子​​更喜欢形成水平配置并破坏衬底的原始 C _3v对称性。如果 TM 原子​​中有超过三个（但不是五个）d 态价电子，则 TM 原子​​选择位于铱原子顶部的位置，从而形成垂直构型，而 C _3v铱掺杂石墨烯的对称性仍然存在。对于具有五个 d 态价电子和封闭 s 壳的 TM 原子​​，TM 原子​​和铱掺杂的石墨烯更倾向于形成倾斜的构型。铱掺杂石墨烯吸附TM原子的构型规律归因于铱掺杂石墨烯中电子的独特自旋和轨道角动量以及自旋极化下电荷转移的独特选择规则。