Probing cluster structures with sensor molecules: methanol adsorbed onto gold clusters

Rousseau, Roger; Dietrich, G.; Krückeberg, S.; Lützenkirchen, K.; Marx, Dominik; Schweikhard, L.; Walther, Clemens

doi:10.1016/s0009-2614(98)00926-9

Cited by 57 publications

(46 citation statements)

References 28 publications

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“…Yet, the repulsive contributions of the CH 2 and CH 3 sites are felt at greater distances from the Au atoms than the one of the H site, due to their bigger size. These behaviours are in accordance with the insights provided by ab initio, DFT and experimental studies [9][10][11][12]. …”

Section: Fitting the Potential Energy Surfacesupporting

confidence: 89%

Computer Simulation of Solution/Electrode Interfaces

Fernandes

Fartaria

Latino

et al. 2007

Port. Electrochim. Acta

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This article is based on the plenary lecture that I was invited to present in the XIV Encontro da Sociedade Portuguesa de Electroquímica and X Iberic Meeting of Electrochemistry, a meeting which was "a tribute to the late Professor César Viana". The best way I found to honour his memory was to review the highlights of a recent investigation on the computer simulation of solution/electrode interfaces carried out at our molecular simulation group, which would never happen without the enthusiasm and support of Prof. César Viana. In this paper we focus on the determination, from first principles, of the interaction potentials between ethanol and gold surfaces aiming at their use in the computer simulation of adsorption and self-assembly processes on noble metal electrodes. An analytical force field has been proposed and fitted to DFT results, by means of genetic algorithms. The force field has been tested against Monte Carlo simulations. Finally, the non-trivial, or even impossible, task of finding analytical functions that accurately match ab initio/DFT data, when many molecular degrees of freedom are involved, is briefly reviewed. The alternative of using neural networks to approach potential energy surfaces (PES) is presented and applied to the specific case of the ethanol-Au interactions. The article is signed by the persons who mainly contributed to this work. They all praised very much Prof. César Viana. It is our tribute to his memory.

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Section: Fitting the Potential Energy Surfacesupporting

confidence: 89%

Computer Simulation of Solution/Electrode Interfaces

Fernandes

Fartaria

Latino

et al. 2007

Port. Electrochim. Acta

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“…Gold clusters show a transition from dominance for E ϭ 3.49 eV at small cluster sizes to dominance for E ϭ 4.66 eV at larger sizes. The transition occurs between cluster sizes n ϭ 7 and n ϭ 8 and thus coincides with the transition from planar to 3-D structure [41,42]. From the present measurements, however, it cannot be deduced that both effects are causally related.…”

Section: Fragment Yields -Photoabsorption Cross Sectionsmentioning

confidence: 43%

Photodissociation of small group-11 metal cluster ions: Fragmentation pathways and photoabsorption cross sections

Vogel

Herlert

Schweikhard

2003

J. Am. Soc. Mass Spectrom.

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Noble metal cluster ions Cu n ϩ , Ag n ϩ and Au n ϩ (n ϭ 3-21) have been stored in a Penning trap and photodissociated by low intensity laser pulses of 10 ns at photon energies of 3.49 eV and 4.66 eV. The fragmentation pathways, neutral monomer and dimer evaporation, have been monitored as a function of cluster size, excitation energy and element. It is found that the behavior of the branching ratio between monomer and dimer evaporation as a function of excitation energy depends on the metal under investigation. In particular, the slope of the energy dependence is positive for silver but negative for gold and copper cluster ions. Furthermore, photoabsorption cross sections are determined from observed total fragment yields in single-photon dissociation. (J Am Soc Mass Spectrom 2003, 14, 614 -621)

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“…Relativistic effects are of the utmost importance for elements of the 2nd and 3rd transitions series and are folded, on average, in the ECPs constructs. In the case of gold, the LanL1MB specifies the use of a relativistic ECP for the electrons of the [Xe] 4f 14 core and a MB for the remaining valence electrons (5d 10 6s 1 ). B3LYP is a hybrid method, implemented and parametrized by Becke [6,11], combining ab initio and DFT approximations.…”

Section: Dft Calculationsmentioning

confidence: 99%

“…Studies of the interaction of methanol [13][14][15] and ethanol [16] with gold clusters showed that these molecules adsorb on the clusters through the O atom, similarly to water. All the calculations were performed using the Gaussian 98 software package [17].…”

Section: Dft Calculationsmentioning

confidence: 99%

“…A systematic search for the appropriate cluster size and geometry, in order to approach the Au(111) surface, was carried out with the compromise between the consistency of the yielded interaction energies and computing time. To this end a set of clusters with 8,12,14,16, and 24 atoms was tested. We shall comment ahead on the chosen ethanol configuration.…”

Section: Dft Calculationsmentioning

confidence: 99%

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A force field for simulating ethanol adsorption on Au(111) surfaces. A DFT study

Fartaria

Freitas

Fernandes

2007

Int J of Quantum Chemistry

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ABSTRACT:The development of a DFT force field to describe the adsorption of ethanol on Au(111) surfaces is presented. An analytical potential energy function is proposed based on fitting the DFT results by means of genetic algorithms. A preliminary test of the force field by Monte Carlo simulations shows a good consistency between the DFT and simulation results. They are also related to previous theoretical and spectroscopic studies on the adsorption of methanol and ethanol on gold clusters.

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Probing cluster structures with sensor molecules: methanol adsorbed onto gold clusters

Cited by 57 publications

References 28 publications

Computer Simulation of Solution/Electrode Interfaces

Computer Simulation of Solution/Electrode Interfaces

Photodissociation of small group-11 metal cluster ions: Fragmentation pathways and photoabsorption cross sections

A force field for simulating ethanol adsorption on Au(111) surfaces. A DFT study

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