Retracted Article: A highest stable cluster Au₅₈ (C₁) re-optimized via a density-functional tight-binding (DFTB) approach

Abstract

The vibrational spectrum ωi of a re-optimized neutral gold cluster Au58 has been calculated using a numerical finite-difference approach via a density-functional tight-binding (DFTB) method.

Mechanism of Graphene Formation via Detonation Synthesis: A DFTB Nanoreactor Approach

“…Compared to other semiempirical methods such as AM1, 15 PM3, 16 and RM1, 17 DFTB does not rely on many empirical parameters; therefore it has much higher applicability and transferability than these methods. It has been successfully applied to many large-scale systems, including biomolecules, 18,19 clusters, 20 solid surface, 21 and nanostructures, 22 and combined as a part of various QM/MM schemes to allow investigation of heterogeneous catalysis, 23 free energy calculations, 24 and chemical reactions in large macromolecular systems. 25 In this work, we report a combined DFTB and nanoreactor molecular dynamic (NMD) method (DFTB-NMD) for simulating complicated chemical reactions.…”

Protein Corona Formation and Aggregation of Amyloid β 1–40-Coated Gold Nanocolloids

“… a The common modes observed in sections i and ii are summarized in section iii. The assignment marked with an asterisk was proposed by this work on the basis of the DF-TB calculation, , and the assignments marked with a ⊕ were nonconclusively suggested as gold–ligand modes referenced from the study by Ferraro . The modes shown with bold fonts in sections i and ii indicate those not identified as common modes in section iii.…”

“…The data collected for 80 nm gold resembled those for 20 nm gold, as peak α at 276 ± 9 cm –1 appeared prominently when ( 1 ) 80 ϕ = 0 μmol/m 2 , ( 2 ) 80 ϕ = 0.12 μmol/m 2 , and ( 3 ) 80 ϕ = 0.59 μmol/m 2 (see Figure ). We note the signs of morphology change at ( 4 ) 80 ϕ = 2.4 μmol/m 2 indicating that peak α was not present when the the features between ∼800 and 1600 cm –1 were observed and that the assignment of peak α is likely Au n =5, 6, 15, 16, 20, or 58 , , the same as that of 20 nm gold. We attempted to assign the modes observed for ϕ = 0 μmol/m 2 with citrate; however, all modes observed below 850 cm –1 were not identified (Table ii, Table S1-II, and Table S2).…”

“…On the basis of the values reported with the density functional tight-binding approach, one of the normal modes of neutral gold clusters (Au n=5, 6, 12, 16, 20, or 58 ) appears around 275 cm −1 . 145,146 The data collected for 80 nm gold resembled those for 20 nm gold, as peak α at 276 ± 9 cm −1 appeared prominently when (1) 80 ϕ = 0 μmol/m 2 , (2) 80 ϕ = 0.12 μmol/m 2 , and (3) 80 ϕ = 0.59 μmol/m 2 (see Figure 5). We note the signs of morphology change at (4) 80 ϕ = 2.4 μmol/m 2 indicating that peak α was not present when the the features between ∼800 and 1600 cm −1 were observed and that the assignment of peak α is likely Au n=5, 6, 15, 16, 20, or 58 , 145,146 the same as that of 20 nm gold.…”

“…Thus, peak α is considered to be the mode that engages the gold colloidal surfaces. On the basis of the values reported with the density functional tight-binding approach, one of the normal modes of neutral gold clusters (Au n =5, 6, 12, 16, 20, or 58 ) appears around 275 cm –1 . , …”