Quantum chemical investigation on structures and energetics of Tungsten Fluoride (WF$_{n}^{f}$) species (𝑞 = 0, ±1; 𝑛 < 6)

Journal of Chemical Sciences

Anoop Kumar Pandey¹  Ambrish Kumar Srivastava¹  Neeraj Misra1¹ 

[1] Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh 226 007, India$$

关键词: Tungsten fluorides;    structure;    HOMO-LUMO gap;    molecular property;    DFT.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

The present work deals with a systematic study on WF𝑛 species using ab initio density functional method. The geometrical features related to the equilibrium structures of WF𝑛 species up to 𝑛 = 5 are highlighted and the effect of addition as well as removal of an electron is discussed. The chemical stability of these species is discussed by calculating their HOMO-LUMO energy gap and binding energy per atom. The frontier molecular orbital surfaces are also analyzed. The energy based electronic properties such as ionization potential, electron affinity, absolute electronegativity and chemical hardness are also evaluated which provide insights into chemical reactivity of these species.

【 授权许可】

Unknown