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Clean-SI-X-Functionalized Molybdenene Monolayers (X= O, F, Al, Si, Cl).docx (2.41 MB)

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posted on 2024-06-11, 11:50 authored by Longyuzhi Xu, Zhijing Huang, li Yang, Shuming Zeng, Zonglin Gu
The supporting material includes the Computational methods, The atomic structures of X-Molybdenene (Figure S1), The phonon dispersion of X-molybdenene systems (Figure S2), AIMD simulations (Figure S3), The work function (Figure S4), The atomic structures of half-X-functionalized Molybdenene (Figure S5), The binding energies of half-X-functionalized molybdenene (Figure S6), The phonon dispersion of half-X-functionalized molybdenene (Figure S7), AIMD simulations at 300K for half-X-Molybdenene.(Figure S8), The DDEC charge (Table S1), Elastic constants of half-X-Molybdenene (Table S2).

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