Thermal evaporation of pyrene clusters

Zamith, Sébastien; Ji, MingChao; L'Hermite, J; Joblin, C.; Dontot, Léo; Rapacioli, Mathias; Spiegelman, Fernand

doi:10.1063/1.5100264

Cited by 18 publications

(37 citation statements)

References 90 publications

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“…Finally, in an ion mobility study Beitz et al 57 of cationic pyrene clusters. The TCID experimental results are compared both with our previously determined dissociation energies through thermal evaporation rates measurement 38 and with the theoretically calculated dissociation energies. The agreement between the two experimental data sets is within 0.1 eV, which reinforces our confidence in the derived values considering that the two techniques are significantly different.…”

Section: Discussionmentioning

confidence: 99%

“…The clusters dissociation rate is evaluated using PST. We have already used this model in a previous paper 38 to model the thermal evaporation of pyrene cluster cations. Briefly, the J-conserved dissociation rate is evaluated as 53 :…”

Section: Dissociation Ratementioning

confidence: 99%

“…All the needed ingredients for the PST calculation (harmonic frequencies and moments of inertia) are taken from DFTB-CI calculations 39 as in our previous work on thermal evaporation 38 . For sake of clarity, note that the theoretical dissociation energies discussed hereafter always correspond to the differences between the energies of global minima of parents and fragments, disregarding dissociation from or toward secondary minima.…”

Section: Please Cite This Article As Doi:101063/50015385mentioning

confidence: 99%

“…In a previous experimental investigation, we have reported the thermal stability of cationic pyrene clusters 38 . Pyrene, C 16 H 10 , is a planar PAH molecule consisting in the compact arrangement of four fused benzene rings.…”

Section: Introductionmentioning

confidence: 99%

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Threshold collision induced dissociation of pyrene cluster cations

Zamith

L'Hermite

Dontot

et al. 2020

The Journal of Chemical Physics

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We report threshold collision induced dissociation experiments on cationic pyrene clusters, for sizes n=2 to 6. Fragmentation cross-sections were recorded as a function of the collision energy and analyzed with a statistical model. This model can account for the dissociation cascades and provides values for the dissociation energies. These values, of the order of 0.7 to 1 eV, are in excellent agreement with those previously derived from thermal evaporation. They confirm the charge resonance stability enhancement predicted by theoretical calculations. In addition, a remarkable agreement is obtained with theoretical predictions for the two smaller sizes n=2 and 3. For the larger sizes, the agreement remains good, although the theoretical values obtained for the most stable structures are systematically higher by 0.2 eV. This offset could be attributed to approximations in the calculations. Still, there is indication in the results of an incomplete description of the role of isomerization and/or direct dissociation upon collisions. Finally, by-product clusters containing dehydrogenated species are found to dissociate at energies comparable to the non-dehydrogenated ones, which shows no evidence for covalent bonds within the clusters.

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Section: Discussionmentioning

confidence: 99%

Section: Dissociation Ratementioning

confidence: 99%

Section: Please Cite This Article As Doi:101063/50015385mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Threshold collision induced dissociation of pyrene cluster cations

Zamith

L'Hermite

Dontot

et al. 2020

The Journal of Chemical Physics

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“…Its combination with global exploration schemes allowed to identify the most stable structures of cationic pyrene (Py) clusters, showing that the charge is delocalised over a dimer or trimer core [150], and to compute their electronic spectra [149]. This model was further used to interpret various experiments concerned with thermal evaporation of Py þ n clusters [289], photodissociation of Py þ 2 [290], combined photoionisation and dissociation of Py 2 [291] and the determination of Py n ionisation potentials (see Figure 6) [292].…”

Section: Clusters and Nanoparticlesmentioning

confidence: 99%

Density-functional tight-binding: basic concepts and applications to molecules and clusters

Spiegelman

Tarrat

Cuny

et al. 2020

Advances in Physics: X

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The scope of this article is to present an overview of the Density Functional based Tight Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and its standard formulation up to second order. It also addresses methodological developments such as third order expansion, inclusion of non-covalent interactions, schemes to solve the self-interaction error, implementation of long-range short-range separation, treatment of excited states via the time-dependent DFTB scheme, inclusion of DFTB in hybrid high-level/low level schemes (DFT/DFTB or DFTB/MM), fragment decomposition of large systems, large scale potential energy landscape exploration with molecular dynamics in ground or excited states, nonadiabatic dynamics. A number of applications are reviewed, focusing on -(i)-the variety of systems that have been studied such as small molecules, large molecules and biomolecules, bare or functionalized clusters, supported or embedded systems, and -(ii)-properties and processes, such as vibrational spectroscopy, collisions, fragmentation, thermodynamics or non-adiabatic dynamics. Finally outlines and perspectives are given. ARTICLE HISTORY

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Understanding the Formation and Growth of New Atmospheric Particles at the Molecular Level through Laboratory Molecular Beam Experiments

Wang,

Zhan,

et al. 2024

ChemPlusChem

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Atmospheric new particle formation (NPF), which exerts comprehensive implications for climate, air quality and human health, has received extensive attention. From molecule to cluster is the initial and most important stage of the nucleation process of atmospheric new particles. However, due to the complexity of the nucleation process and limitations of experimental characterization techniques, there is still a great uncertainty in understanding the nucleation mechanism at the molecular level. Laboratory‐based molecular beam methods can experimentally implement the generation and growth of typical atmospheric gas‐phase nucleation precursors to nanoscale clusters, characterize the key physical and chemical properties of clusters such as structure and composition, and obtain a series of their physicochemical parameters, including association rate coefficients, electron binding energy, pickup cross section and pickup probability and so on. These parameters can quantitatively illustrate the physicochemical properties of the cluster, and evaluate the effect of different gas phase nucleation precursors on the formation and growth of atmospheric new particles. We review the present literatures on atmospheric cluster formation and reaction employing the experimental method of laboratory molecular beam. The experimental apparatuses were classified and summarized from three aspects of cluster generation, growth and detection processes.

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Thermal evaporation of pyrene clusters

Cited by 18 publications

References 90 publications

Threshold collision induced dissociation of pyrene cluster cations

Threshold collision induced dissociation of pyrene cluster cations

Density-functional tight-binding: basic concepts and applications to molecules and clusters

Understanding the Formation and Growth of New Atmospheric Particles at the Molecular Level through Laboratory Molecular Beam Experiments

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