Abstract
In order to understand the electronic properties that \(\gamma \)(L)-\({\text {Bi}}_{2}{\text {MoO}}_{6}\) and \(\gamma \)(H)-\({\text {Bi}}_{2}{\text {MoO}}_{6}\) crystalline phases present, theoretical calculations were performed under the density functional theory (DFT) method. The computed PDOS for both phases shows that although these present a difference in bandgap values (larger for \(\gamma \)(H)-\({\text {Bi}}_{2}{\text {MoO}}_{6}\) phase), the same type of orbitals is found at the HOMO and LUMO levels. The Löwdin charge values obtained from a population analysis suggest that the \(\gamma \)(H)-\({\text {Bi}}_{2}{\text {MoO}}_{6}\) phase presents a larger number of both acid and basic sites at the free surface. We also observe that the occupation degree of the valence orbitals in this phase is greater than that in the \(\gamma \)(L)-\({\text {Bi}}_{2}{\text {MoO}}_{6}\) phase.
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Acknowledgements
This research was supported by the Project SENER-CONACyT 117373, UNAM PAPIIT IN107817 Grant and RFBR-CITMA Project No. 18-53-34004 and through the basic-science Project A1-S-33492. RNG is grateful to ACARUS at Universidad de Sonora for the computer time support. We also want to thank for the supercomputing time provided by the UNAM through the project LANCAD-UNAM-DGTIC-041.
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Núñez-González, R., Antúnez-García, J., Posada-Amarillas, A. et al. Theoretical study of both low- and high-temperature \(\gamma \)-\({\text {Bi}}_{2}{\text {MoO}}_{6}\) crystalline phases. Theor Chem Acc 139, 152 (2020). https://doi.org/10.1007/s00214-020-02666-0
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DOI: https://doi.org/10.1007/s00214-020-02666-0