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The lowest-energy structure of the gold cluster Au10: planar vs. nonplanar?
- Source :
- Physical Chemistry Chemical Physics (PCCP); 1/7/2022, Vol. 24 Issue 1, p42-47, 6p
- Publication Year :
- 2022
-
Abstract
- The onset of the transition from 2D to 3D structures in pure gold clusters remains a matter of continuing debate. In this theoretical study we revisit several planar and non-planar structural motifs of the size Au<subscript>10</subscript> with the aim to clarify this issue. Computations using a long-range corrected exchange–correlation functional LC-BLYP, coupled-cluster theories CCSD(T) and PNO-LCCSD(T)-F12 reveal that, at variance with previous reports on the preference of a planar elongated hexagon, both planar and nonplanar isomers of the neutral Au<subscript>10</subscript> are energetically degenerated up to 300 K. Its 3D equilibrium geometry is a core–shell structure which can be built up from a trigonal prism by capping four extra Au atoms outside. A comparison to the available experimental vibrational spectra allows us to argue that both lowest-lying 2D and 3D isomers of Au<subscript>10</subscript> likely coexist in the molecular beam during measurement of its FIR spectra. This result also suggests that the 2D–3D transition of neutral gold clusters occurs at the size Au<subscript>10</subscript>. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 14639076
- Volume :
- 24
- Issue :
- 1
- Database :
- Complementary Index
- Journal :
- Physical Chemistry Chemical Physics (PCCP)
- Publication Type :
- Academic Journal
- Accession number :
- 154293824
- Full Text :
- https://doi.org/10.1039/d1cp04440k