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Article Dans Une Revue Journal of Physical Chemistry C Année : 2019

Support Effects Examined by a Comparative Theoretical Study of Au, Cu and CuAu Nanoclusters on Rutile and Anatase Surfaces

Résumé

The role of the support anatase TiO2(100) and rutile TiO2(110) on the energetics, the shape and the charge transfer of deposited CuAu nanoclusters ( 1 nm) has been examined by using density functional theory calculations including Hubbard correction (DFT+U). Regular
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hal-02019069 , version 1 (01-12-2020)

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Marwa Dhifallah, Mathilde Iachella, Adnene Dhouib, Francesco Di Renzo, David Loffreda, et al.. Support Effects Examined by a Comparative Theoretical Study of Au, Cu and CuAu Nanoclusters on Rutile and Anatase Surfaces. Journal of Physical Chemistry C, 2019, 123 (8), pp.4892-4902. ⟨10.1021/acs.jpcc.8b11812⟩. ⟨hal-02019069⟩
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