Investigation of superhalogen behaviour of RuF�?? (�?? = 1�??7) clusters: density functional theory (DFT) study

Bulletin of materials science

Shamoon Ahmad Siddiqui²  Nadir Bouarissa²  Tabish Rasheed¹ 

[1] Department of Applied Sciences, School of Engineering and Technology, Sharda University, Greater Noida 201 306, India$$Department of Applied Sciences, School of Engineering and Technology, Sharda University, Greater Noida 201 306, IndiaDepartment of Applied Sciences, School of Engineering and Technology, Sharda University, Greater Noida 201 306, India$$;Advanced Materials and Nano-Research Centre, Najran University, Najran, KSA$$Department of Physics, College of Arts and Science, Najran University, Najran, KSA$$Advanced Materials and Nano-Research Centre, Najran University, Najran, KSAAdvanced Materials and Nano-Research Centre, Najran University, Najran, KSA$$Department of Physics, College of Arts and Science, Najran University, Najran, KSA$$Department of Physics, College of Arts and Science, Najran University, Najran, KSAAdvanced Materials and Nano-Research Centre, Najran University, Najran, KSA$$Department of Physics, College of Arts and Science, Najran University, Najran, KSA$$

关键词: Density functional theory;    superhalogen;    electron affinity;    dissociation energy;    HOMOâ€�?�LUMO gap.;   

DOI  :  

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

In the present investigation, interaction of ruthenium (Ru) atoms with fluorine (F) atoms was studied using the density functional theory utilizing B3LYP method. It was found that up to seven F atoms can bind to a single Ru atom which results in increase of electron affinities successively, reaching a peak value of 6.95 eV for RuF₆. Its stability and reactivity were also examined by using HOMOâ€�?�LUMO gap, molecular orbital analysis and binding energy of these clusters. It is found that energy required for dissociation of F₂ molecules are higher than energy required for dissociation of F atoms. The unusual properties are attributed to the involvement of inner shell 4ð‘�??-electrons, which not only allow RuF_ð‘�?? clusters to belong to the class of superhalogens but also show that its valence can exceed the nominal value of 1. The interaction of RuF₄ superhalogen with an alkali atom lithium (Li) were also studied which suggests that a new class of salt can be synthesized by reacting RuF₄ with Li.

【 授权许可】

Unknown