Luis A. Mancera
Towards an understanding of the vibrational spectrum of the neutral Au7cluster
Mancera, Luis A.; Benoit, David M.
Abstract
We present a detailed theoretical study of the vibrational spectrum of the neutral Au 7 cluster, aimed at understanding its reported experimental spectrum [P. Gruene et al., Science, 2008, 321, 674]. We study the effect of vibrational anharmonicity, polymorphism, noble gas embedding, and the use of various electronic-structure methods. We use a vibrational configuration- interaction approach (VCI) with a vibrational self-consistent field (VSCF) basis, in order to study the effect of vibrational anharmonicity for the density functional theory (DFT) global minimum energy structure. Our implementation of the VSCF/VCI method is based on the direct calculation of the potential energy surface (PES) using pseudo potential plane-wave DFT. An efficient reduction of the number of mode-mode couplings between vibrational modes (fast-VSCF/VCI) is used to speed up calculations. We show that the rather small anharmonicity does not account for the difference between harmonic and experimental frequencies and consequently for the large globa l scaling factor, reported by the authors of the experiment. Instead, the use of different electronic structure methods allows for a significant reduction of the scaling factor. We also show that krypton embedding does not significantly change the vibrational frequencies of the Au 7 cluster. © 2013 The Owner Societies.
Citation
Mancera, L. A., & Benoit, D. M. (2013). Towards an understanding of the vibrational spectrum of the neutral Au7cluster. Physical chemistry chemical physics : PCCP, 15(6), 1929-1943. https://doi.org/10.1039/c2cp43211k
Journal Article Type | Article |
---|---|
Acceptance Date | Nov 23, 2012 |
Online Publication Date | Nov 28, 2012 |
Publication Date | Feb 14, 2013 |
Deposit Date | Oct 23, 2018 |
Journal | Physical Chemistry Chemical Physics |
Print ISSN | 1463-9076 |
Publisher | Royal Society of Chemistry |
Peer Reviewed | Peer Reviewed |
Volume | 15 |
Issue | 6 |
Pages | 1929-1943 |
DOI | https://doi.org/10.1039/c2cp43211k |
Public URL | https://hull-repository.worktribe.com/output/516607 |
Publisher URL | https://pubs.rsc.org/en/Content/ArticleLanding/2013/CP/C2CP43211K |
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