Search results for "chiral inversion"
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Chiral Inversion of Thiolate-Protected Gold Nanoclusters via Core Reconstruction without Breaking an Au-S Bond
2019
On the basis of density functional theory computations of the well-known chiral Au38(SR)24 nanocluster and its Pd- and Ag-doped derivatives, we propose here a mechanism for chiral inversion that does not require the breaking of a metal-sulfur bond at the metal-ligand interface but features a collective rotation of the gold core. The calculated energy barriers for this mechanism for Au38 and Pd-doped Au38 are in the range of 1-1.5 eV, significantly lower than barriers involving the breakage of Au-S bonds (2.5 eV). For Ag-doped Au38, barriers for both mechanisms are similar (1.3-1.5 eV). Inversion barriers for a larger chiral Au144(SR)60 are much higher (2.5-2.8 eV). Our computed barriers are…
Chiral Inversion of Thiolate-Protected Gold Nanoclusters via Core Reconstruction without Breaking an Au-S Bond
2019
Based on density functional theory computations of the well-known chiral Au38(SR)24 nanocluster and its Pd- and Ag-doped derivatives, we propose here a mechanism for chiral inversion that does not require breaking of a metal-sulfur bond at the metal-ligand interface, but features a collective rotation of the gold core. The calculated energy barriers for this mechanism for Au38 and Pddoped Au38 are in the range of 1 – 1.5 eV, significantly lower than barriers involving breakage of Au-S bonds (2.5 eV). For Ag-doped Au38, barriers for both mechanisms are similar (1.3 – 1.5 eV). Inversion barriers for a larger chiral Au144(SR)60 are much higher (2.8 eV). Our computed barriers are in a good agre…