Vibrational Fingerprints of Low-Lying PtnP2n (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

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

Vibrational fingerprints of small PtnP2n (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 PtnP2n 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 PtnP2n structures.
Original languageEnglish (US)
Pages (from-to)11711-11718
Number of pages8
JournalThe Journal of Physical Chemistry A
Volume119
Issue number48
DOIs
StatePublished - Nov 20 2015

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01

Fingerprint Dive into the research topics of 'Vibrational Fingerprints of Low-Lying PtnP2n (n = 1–5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces'. Together they form a unique fingerprint.

Cite this