A thermogravimetric study of the reactions of tungsten disilicide with anhydrous hydrogen fluoride and fluorine

A thermogravimetric study of the reactions of molybdenum disilicide with anhydrous hydrogen fluoride and fluorine

“…The instrument was modified to handle the corrosive gases HF and fluorine. Details are given in Gama et al [14]. A starting mass of 40-60 mg MoSi 2 was used for each set of experiments.…”

Theoretical Study on the Structures and Electronic Properties of Tungsten Fluorides at High Pressures

“…The Perdew‐Burke‐Ernzerhof (PBE) [47] functional of the generalized gradient approximation (GGA) [48] are adopted. The all‐electron projector augmented‐wave (PAW) [10] pseudopotentials of W and F treat $${5{d}^{4}6{s}^{2}}$$ and $${2{s}^{2}2{p}^{5}}$$ electrons as the valence electrons, respectively. The cutoff energy was set at 700 eV, and Monkhorst‐Pack scheme [49] with a k ‐point grid of 2π×0.03 Å −1 in Brillouin zone is selected to ensure that all enthalpy calculations converged to less than 1 meV per atom.…”

“…[2,7] Tungsten (W) can stabilize its highest oxidation state of + VI by fluorine as well as oxygen in WF 6 and WO 3 . [8] WF 6 , one of the transition metal hexafluoride members, has been widely used in the fields of fluorinating agent, [9][10] catalysis, [11][12] electron transport, [13][14] luminescence, [15][16] semiconductor electrodes, [17][18] and electronics. [19][20] However, other stoichiometries and crystal structures of WÀ F compounds have always been neglected.…”