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Author

F. Illas

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Open access Aug 2026

Disclosing Trends on C(1s) Core-Level Binding Energies of MXene Flakes: Metal, Size and Edge Effects

The C(1s) core-level binding energies (CLBE) of realistic MXene finite systems were investigated using density functional theory (DFT). The ΔSCF approach was employed to explicitly account for final state effects. MXene flakes with M2CT x stoichiometry (M = Sc, Y, Ti, Zr, Hf, V, Nb, and Ta, where T x denotes surface te...

Miquel Allés, Sergi Vela, C. Sousa et al. · 0 citations
Open access Aug 2026

When size determines crystal structure: crossover between cubic and hexagonal structures of molybdenum carbide nanoparticles.

Molybdenum carbide (MoC) nanoparticles (NPs) have attracted extensive interest due to their superior catalytic performance, yet studying the properties of realistic, experimental-scale models by means of first principles-based methods remains computationally unfeasible. Here, an efficient on-the-fly machine learning fo...

Wei Cao, F. Viñes, F. Illas · 0 citations

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