Interaction between O2 and neutral/charged Aun (n = 1-3) clusters: A comparative study between density-functional theory and coupled cluster calculations

Yu Zhao, Navneet Singh Khetrapal, Hui Li, Yi Gao, Xiao Cheng Zeng

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Abstract

We have performed a benchmark study of molecular O2 binding on Aun (n = 1-3) clusters using density-functional theory and high-level coupled-cluster calculations. Based on the computed structural and energetic properties of O2 binding on anionic, cationic, and neutral Au n (n = 1-3), we find that the hybrid functionals (HSE06, PBE0, and B3LYP) and the M06 functional with large basis sets give much more reasonable binding energy of O2 and O-O bond length compared to GGA functionals (PBE and TPSS). In particular, the HSE06 functional gives the best agreement with CCSD(T)//MP2 method in O2 binding energy on neutral Au 3.

Original languageEnglish (US)
Pages (from-to)127-131
Number of pages5
JournalChemical Physics Letters
Volume592
DOIs
StatePublished - Jan 30 2014

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Binding energy
functionals
Density functional theory
binding energy
density functional theory
Bond length
interactions

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Interaction between O2 and neutral/charged Aun (n = 1-3) clusters : A comparative study between density-functional theory and coupled cluster calculations. / Zhao, Yu; Khetrapal, Navneet Singh; Li, Hui; Gao, Yi; Zeng, Xiao Cheng.

In: Chemical Physics Letters, Vol. 592, 30.01.2014, p. 127-131.

Research output: Contribution to journalArticle

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