Vibrational Fingerprints of Low-Lying PtnP2n (n = 1–5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces

Handle URI:
http://hdl.handle.net/10754/583935
Title:
Vibrational Fingerprints of Low-Lying PtnP2n (n = 1–5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces
Authors:
Jedidi, Abdesslem ( 0000-0003-4070-3299 ) ; Li, Rui; Fornasiero, Paolo; Cavallo, Luigi ( 0000-0002-1398-338X ) ; Carbonniere, Philippe
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)
Citation:
Vibrational Fingerprints of Low-Lying PtnP2n (n = 1–5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces 2015, 119 (48):11711 The Journal of Physical Chemistry A
Publisher:
American Chemical Society (ACS)
Journal:
The Journal of Physical Chemistry A
Issue Date:
13-Nov-2015
DOI:
10.1021/acs.jpca.5b08495
Type:
Article
ISSN:
1089-5639; 1520-5215
Additional Links:
http://pubs.acs.org/doi/10.1021/acs.jpca.5b08495
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorJedidi, Abdesslemen
dc.contributor.authorLi, Ruien
dc.contributor.authorFornasiero, Paoloen
dc.contributor.authorCavallo, Luigien
dc.contributor.authorCarbonniere, Philippeen
dc.date.accessioned2015-12-15T09:18:03Zen
dc.date.available2015-12-15T09:18:03Zen
dc.date.issued2015-11-13en
dc.identifier.citationVibrational Fingerprints of Low-Lying PtnP2n (n = 1–5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces 2015, 119 (48):11711 The Journal of Physical Chemistry Aen
dc.identifier.issn1089-5639en
dc.identifier.issn1520-5215en
dc.identifier.doi10.1021/acs.jpca.5b08495en
dc.identifier.urihttp://hdl.handle.net/10754/583935en
dc.description.abstractVibrational 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.en
dc.language.isoenen
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttp://pubs.acs.org/doi/10.1021/acs.jpca.5b08495en
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry A, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/10.1021/acs.jpca.5b08495.en
dc.titleVibrational Fingerprints of Low-Lying PtnP2n (n = 1–5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfacesen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.identifier.journalThe Journal of Physical Chemistry Aen
dc.eprint.versionPost-printen
dc.contributor.institutionGroupe de Chimie Théorique et Réactivité, IPREM/ECP UMR CNRS 5254, Université de Pau et des Pays de l’Adour, F-64000 Pau, Franceen
dc.contributor.institutionDepartment of Chemical and Pharmaceutical Sciences, INSTM, ICCOM-CNR, University of Trieste, Via L. Giorgieri 1, 34127 Trieste, Italyen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorJedidi, Abdesslemen
kaust.authorCavallo, Luigien
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