Low-lying Ptn cluster structures (n = 6-10) from global optimizations based on DFT potential energy surfaces: Sensitivity of the chemical ordering with the functional.

Rui Li , Marc Odunlami (1) , Philippe Carbonnière (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

Through the example of the small Pt6 clusters the low-lying structures and their chem. ordering obtained with the four classes of functionals: GGA (PBE), hybrid GGA (PBE0), meta-GGA (TPSS) and hybrid meta-GGA (TPSSh), were investigated with the cc-pVTZpp basis set. Moreover, the spin multiplicities from singlet to nonet were considered. The results yield two different pictures: singlet to septet planar structures are favored with the pure functionals while quintet to nonet 3D structures appear as the lowest energy structures or first isomers for their hybrid counterpart. Qual. trends obtained from ROMP4(SDQ) calcns. suggest a more correct description at the DFT level by the use of hybrid functionals. The investigation of the lowest energy structures of Pt7-10 clusters at the TPSSh level in comparison with the GGA picture issuing from the literature confirm the preference for 3D compact structures. This highlights a different morphol. map of the small Ptn clusters and suggests a clearer pattern growth from Pt6 toward the lowest energy Pt10 structure. [on SciFinder(R)]

Domaines: Chimie analytique

Rui Li, Marc Odunlami, Philippe Carbonnière. Low-lying Ptn cluster structures (n = 6-10) from global optimizations based on DFT potential energy surfaces: Sensitivity of the chemical ordering with the functional.. Computational and Theoretical Chemistry, 2017, Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved., pp.Ahead of Print. ⟨10.1016/j.comptc.2017.02.010⟩. ⟨hal-01481305⟩