Vibrational Fingerprints of Low-Lying Pt(n)P(2n) (n = 1-5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces

Abdesslem Jedidi; Rui Li; Paolo Fornasiero; Luigi Cavallo; Philippe Carbonniere

doi:10.1021/acs.jpca.5b08495

Vibrational Fingerprints of Low-Lying Pt(n)P(2n) (n = 1-5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces

J Phys Chem A. 2015 Dec 3;119(48):11711-8. doi: 10.1021/acs.jpca.5b08495. Epub 2015 Nov 20.

Authors

Abdesslem Jedidi¹, Rui Li², Paolo Fornasiero³, Luigi Cavallo¹, Philippe Carbonniere²

Affiliations

¹ Division of Physical Sciences and Engineering, KAUST Catalysis Center, King Abdullah University of Science and Technology (KAUST) , 4700 KAUST, Thuwal 23955-6900, Saudi Arabia.
² Groupe de Chimie Théorique et Réactivité, IPREM/ECP UMR CNRS 5254, Université de Pau et des Pays de l'Adour , F-64000 Pau, France.
³ Department of Chemical and Pharmaceutical Sciences, INSTM, ICCOM-CNR, University of Trieste , Via L. Giorgieri 1, 34127 Trieste, Italy.

PMID: 26566005
DOI: 10.1021/acs.jpca.5b08495

Abstract

Vibrational fingerprints of small Pt(n)P(2n) (n = 1-5) clusters were computed from their low-lying structures located from a global exploration of their DFT potential energy surfaces with the GSAM code. Five DFT methods were assessed from the CCSD(T) wavenumbers of PtP2 species and CCSD relative energies of Pt2P4 structures. The eight first Pt(n)P(2n) isomers found are reported. The vibrational computations reveal (i) the absence of clear signatures made by overtone or combination bands due to very weak mechanical and electrical anharmonicities and (ii) some significant and recurrent vibrational fingerprints in correlation with the different PP bonding situations in the Pt(n)P(2n) structures.