Details

Autor(en) / Beteiligte

• Li, Zhi
• Wu, Zi-hao
• Zhao, Zhen

Titel

First-principles calculations on the structures and electronic properties of the TMW2On (TM = Mn–Ni, n = 1–6) clusters

Ist Teil von

• Theoretical chemistry accounts, 2024-04, Vol.143 (4), Article 36

Ort / Verlag

Berlin/Heidelberg: Springer Berlin Heidelberg

Erscheinungsjahr

2024

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Transition metals can enhance the electronic attributes of tungsten oxides. In this study, we focused on W 2 O n (n = 1–6) clusters as a representative examples of tungsten oxide clusters with varying oxygen concentrations. The structures and electronic properties of the TMWO n (TM = Mn–Ni) clusters have been calculated using first-principles. The ground-state TMWO n clusters share some structural similarities with the ground-state W 2 O n (n = 1–6) clusters. The W–O bonds of the TMWO 2 (TM = Fe–Ni) clusters are significantly distorted into a triangular structure. The NiWO n (n = 1–2) and CoWO n (n = 3–5) clusters display greater thermodynamic stability than other TMWO n clusters. Among the TMWO n clusters, the W 2 O 4 , W 2 O 6 , MnWO, MnWO 3 , MnWO 6 , FeWO, FeWO 4 , FeWO 6 , CoWO, CoWO 6 , NiWO 2 , NiWO 5 clusters are more kinetically stable. Furthermore, the amount of charge transfer between the TM atoms and W 2 O n clusters increases from 0.050 |e| to 1.066 |e| as the number of oxygen atoms increases. The 4 s orbital electrons of the TM atoms for the TMWO n clusters are partially transferred to the neighboring O atoms.