Adsorption of RuSe_x (x =1–5) cluster on Se-doped graphene: First principle calculations

Highlights: • Electronic properties of adsorption of RuSe_x (x =1–5) cluster on Se-doped graphene are investigated. • It is found that RuSe, RuSe₄, RuSe₅ adsorbate make substrate metallic. • RuSe₂ makes it half metallic and RuSe₃ makes semiconductor. - Abstract: We have investigated the adsorption of RuSe_x (x =1–5) cluster on Se-doped graphene. The change of the adsorption energy with the number of Se atoms and magnetization values are investigated. Electronic properties of adsorption of RuSe_x (x =1–5) cluster on Se-doped graphene are investigated. The highest adsorption energy belongs to RuSe adsorbate. The biggest magnetization value belongs to RuSe₂ adsorbate. This adsorbate makes the substrate half metallic. This property is important in electronic device applications. It is observed that substitutional Se atom changes the electronic properties of graphene. This substitution makes graphene metallic. While RuSe, RuSe₄, RuSe₅ adsorbate make substrate metallic, RuSe₃ makes it semiconducting. Generally, it is found that there is a charge transfer from the substrate to clusters within the Löwdin analysis. This is in line with the charge difference results