Vibrationally Resolved Photoelectron Imaging of Au<sub>3</sub>H<sup>–</sup>

Liu, Zhiling; Qin, Zongyi; Wu, Xia; Xie, Hua; Cong, Ran; Tang, Zichao

doi:10.1021/jp411639r

Cited by 3 publications

(2 citation statements)

References 92 publications

(117 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[16][17][18][19][20][21][22][23][24][25][26][27][28] Although we consider only neutral clusters in this study, it should be remarked that an important amount of research has also been performed on ionic clusters, see for example the studies by Kappes and coworkers. [29][30][31][32] Investigation of gold clusters is still a current and very active field of research, as can be seen from the large amount of studies in the last five years covering different aspects such as bonding, 33,34 determination of minimum energy structures [35][36][37] or development and application of new theoretical methods. 38,39 Silver clusters have also been widely studied in order to understand the size evolution of the cluster properties.…”

Section: Introductionmentioning

confidence: 99%

Vibrational anharmonicity of small gold and silver clusters using the VSCF method

Mancera

Benoit²

2016

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

We study the vibrational spectra of small neutral gold (Au2-Au10) and silver (Ag2-Au5) clusters using the vibrational self-consistent field method (VSCF) in order to account for anharmonicity. We report harmonic, VSCF, and correlation-corrected VSCF calculations obtained using a vibrational configuration interaction approach (VSCF/VCI). Our implementation of the method is based on an efficient calculation of the potential energy surfaces (PES), using periodic density functional theory (DFT) with a plane-wave pseudopotential basis. In some cases, we use an efficient technique (fast-VSCF) assisted by the Voter-Chen potential in order to get an efficient reduction of the number of pair-couplings between modes. This allows us to efficiently reduce the computing time of 2D-PES without degrading the accuracy. We found that anharmonicity of the gold clusters is very small with maximum rms deviations of about 1 cm(-1), although for some particular modes anharmonicity reaches values slightly larger than 2 cm(-1). Silver clusters show slightly larger anharmonicity. In both cases, large differences between calculated and experimental vibrational frequencies (when available) stem more likely from the quality of the electronic structure method used than from vibrational anharmonicity. We show that noble gas embedding often affects the vibrational properties of these clusters more than anharmonicity, and discuss our results in the context of experimental studies.

show abstract

Section: Introductionmentioning

confidence: 99%

Vibrational anharmonicity of small gold and silver clusters using the VSCF method

Mancera

Benoit²

2016

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…The velocity map imaging (VMI) technique has been applied to a number of different transition metal containing clusters in recent years. [29][30][31][32][33][34][35] These studies have typically been characterized by much higher resolutions compared to previous PES studies and have thus far been restricted to smaller metal or metal-adsorbate complexes.…”

mentioning

confidence: 99%

First spectroscopic observation of gold(i) butadiynylide: Photodetachment velocity map imaging of the AuC4H anion

Visser

Addicoat

Gascooke

et al. 2016

The Journal of Chemical Physics

View full text Add to dashboard Cite

The velocity map imaging technique was used in the investigation of gold(i) butadiynylide, AuC4H(-), with images recorded at two excitation wavelengths. The resultant photodetachment spectra show a well defined vibrational progression in the neutral with an energy spacing of 343 ± 3 cm(-1). The adiabatic electron affinity was determined to be 1.775 ± 0.005 eV and assigned to the X(1)Σ(+)←X(2)Σ(+) transition between the anionic and neutral ground states. Franck-Condon simulations performed on density functional theory optimized geometries assisted the assignment of linear geometries to the neutral and anion and the observed vibrational progression to that of the Au-C4H stretch.

show abstract

Observation of promoted C–O bond weakening on the heterometallic nickel–silver: Photoelectron velocity-map imaging spectroscopy of AgNi(CO)n−

Liu

Xie

Zou

et al. 2017

The Journal of Chemical Physics

View full text Add to dashboard Cite

We report a joint experimental and theoretical study on heterodinuclear silver-nickel carbonyl clusters: AgNi(CO) and AgNi(CO) (n = 2, 3). The photoelectron spectra and photoelectron angular distribution provide information on the electronic structures and geometries of these complexes. Electron affinities of AgNi(CO) and AgNi(CO) are measured from the photoelectron velocity-map imaging spectra to be 2.29 ± 0.03 and 2.32 ± 0.03 eV, respectively. The complementary theoretical calculations at the B3LYP level and Franck-Condon simulations are performed to establish their geometrical structures. The C-O stretching modes are activated upon photodetachment and determined to be 2024 and 2028 cm for AgNi(CO) and AgNi(CO), respectively, which are notably red-shifted with respect to those of corresponding unsaturated binary nickel carbonyls. These findings will shed light on the promoted C-O bond weakening by the introduction of a foreign atom to binary unsaturated TM carbonyl complexes.

show abstract

Vibrationally Resolved Photoelectron Imaging of Au₃H^–

Cited by 3 publications

References 92 publications

Vibrational anharmonicity of small gold and silver clusters using the VSCF method

Vibrational anharmonicity of small gold and silver clusters using the VSCF method

First spectroscopic observation of gold(i) butadiynylide: Photodetachment velocity map imaging of the AuC4H anion

Observation of promoted C–O bond weakening on the heterometallic nickel–silver: Photoelectron velocity-map imaging spectroscopy of AgNi(CO)n−

Contact Info

Product

Resources

About

Vibrationally Resolved Photoelectron Imaging of Au3H–

Cited by 3 publications

References 92 publications

Vibrational anharmonicity of small gold and silver clusters using the VSCF method

Vibrational anharmonicity of small gold and silver clusters using the VSCF method

First spectroscopic observation of gold(i) butadiynylide: Photodetachment velocity map imaging of the AuC4H anion

Observation of promoted C–O bond weakening on the heterometallic nickel–silver: Photoelectron velocity-map imaging spectroscopy of AgNi(CO)n−

Contact Info

Product

Resources

About

Vibrationally Resolved Photoelectron Imaging of Au₃H^–