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Cited by 46 publications
(46 citation statements)
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“…To determine DFT functionals suited for investigating the reactions of Al clusters with O 2 , quantum chemical calculations were carried out on two simple model systems, AlO and Al 2 O 2 , using various DFT functionals such as B3LYP, PBE0, M06‐2X, ωB97X, TPSSh, M11, N12‐SX, and MN12‐SX with the 6‐311+G(d) basis set. A recent assessment study and other previous theoretical studies have shown that these functionals can produce the results in agreement with experimental and high‐level theoretical investigations on Al clusters. The calculated results are summarized in Supporting Information Table S1 and the optimized molecular structures are shown in Supporting Information Figure S1.…”
Section: Resultssupporting
confidence: 78%
See 1 more Smart Citation
“…To determine DFT functionals suited for investigating the reactions of Al clusters with O 2 , quantum chemical calculations were carried out on two simple model systems, AlO and Al 2 O 2 , using various DFT functionals such as B3LYP, PBE0, M06‐2X, ωB97X, TPSSh, M11, N12‐SX, and MN12‐SX with the 6‐311+G(d) basis set. A recent assessment study and other previous theoretical studies have shown that these functionals can produce the results in agreement with experimental and high‐level theoretical investigations on Al clusters. The calculated results are summarized in Supporting Information Table S1 and the optimized molecular structures are shown in Supporting Information Figure S1.…”
Section: Resultssupporting
confidence: 78%
“…The molecular structures of an isolated Al7 cluster, O 2 , and reaction products were optimized using M06‐2X, TPSSh, (hybrid‐meta functionals), and N12‐SX (range‐separated hybrid nonseparable gradient approximation (NGA)) with the all‐electron 6‐311+G(d) basis set. Both M06‐2X and TPSSh gave reasonable results that agree with previous experimental and high‐level theoretical data of Al clusters . B3LYP method was also used for the comparison with previous studies on the reaction of O 2 with Al clusters .…”
Section: Computational Detailssupporting
confidence: 76%
“…27,28 The PBE0 functional has previously provided a good description of the electronic properties and structures of Al clusters. 29,30 For geometry optimizations, the all-electron 6-31G basis set was employed for non-transition metal atoms. This implies 13 basis functions per Al atom.…”
Section: Computational Detailsmentioning
confidence: 99%
“…A more recent gas phase study suggests that the reduced CO poisoning of Mo and Nb doped Pt catalysts can be explained by a weakening of the CO-Pt bond by dopant induced charge transfer [14]. Furthermore, the countable constituents of atomic clusters make the calculation of their physical and chemical properties computationally feasible for quantum chemistry methods such as density functional theory (DFT) and abinitio wave-function-based approaches [15].…”
Section: Introductionmentioning
confidence: 99%