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

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• 作者：Abdesslem Jedidi ; Rui Li ; Paolo Fornasiero ; Luigi Cavallo ; Philippe Carbonniere
• 刊名：Journal of Physical Chemistry A
• 出版年：2015
• 出版时间：December 3, 2015
• 年：2015
• 卷：119
• 期：48
• 页码：11711-11718
• 全文大小：501K
• ISSN：1520-5215

文摘

Vibrational fingerprints of small Pt_nP_2n (n = 1鈥?) 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_nP_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_nP_2n structures.