Protonated Clusters of Neon and Krypton

Gatchell, Michael; Martini, Paul; Schiller, Arne; Scheier, P.

doi:10.1007/s13361-019-02329-w

Cited by 11 publications

(25 citation statements)

References 19 publications

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“…This preserves the overall symmetry of the systems and explains why the protonated clusters better match models (which are often based on neutral clusters) [26]. A followup study on Ne and Kr clusters showed that the structural effect of protonation is strongest for lighter rare gases and decreases in strength for the heavier species [27]. It is therefore not expected to play a significant role for Xe clusters.…”

Section: Introductionmentioning

confidence: 80%

Protonated and Cationic Helium Clusters

et al. 2020

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Protonated rare gas clusters have previously been shown to display markably different structures compared to their pure, cationic counterparts. Here, we have performed high-resolution mass spectrometry measurements of protonated and pristine clusters of He containing up to 50 atoms. We identify notable differences between the magic numbers present in the two types of clusters, but in contrast to heavier rare gas clusters, neither the protonated nor pure clusters exhibit signs of icosahedral symmetries. These findings are discussed in light of results from heavier rare gases and previous theoretical work on protonated helium.

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Section: Introductionmentioning

confidence: 80%

Protonated and Cationic Helium Clusters

et al. 2020

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“…The appearance of multiple distinct magic numbers for the protonated clusters mimics results with protonated rare gas clusters. 31,32 In the case of rare gases, the presence of a proton has a stabilizing effect on the clusters compared to pure, cationic systems. This leads to magic numbers for the protonated systems that match predictions for neutral rare gases and sphere packing models.…”

Section: Resultsmentioning

confidence: 99%

“…27,31 Here, the magic numbers for (N 2 ) n D + , most notably n = 2, 7, 12, and 17, match the packing of N 2 molecules around a (N 2 -D-N 2 ) + ionic core in icosahedral (sub-)shells, like was seen for the rare gases. 31,32 Calculated structures of (N 2 ) n H + clusters are shown in Figure 3 where the packing of increases. Our calculations indicate that the octahedral structure of (N 2 ) 6 H + is slightly favorable over (N 2 ) 7 H + with its pentagonal bipyrimid structure, which is consistent with the pair of magic numbers at these sizes found in the experimental data and their relative abundances.…”

Section: Resultsmentioning

confidence: 99%

“…Like with rare gases, 31,32 protonation has a strong effect on the overall structures and associated magic numbers of cationic N 2 clusters. The protonated clusters have a charge center consisting of a (N 2 -H/D-N 2 ) + unit that extends the separation between these N 2 molecules compared to the N + 4 unit in the pure clusters, and which affects the packing of neutral molecules around the center of the cluster.…”

Section: Discussionmentioning

confidence: 99%

“…Again, this matches the trends observed for protonated rare gas clusters. 31,32 Increasing the relative yield of deuterium in our apparatus, we are able produce clusters mixes of N 2 and intact D 2 . Figure 4 shows a selection of extracted ion yields as a function of the number of N 2 molecules for systems containing 1, 3, 5, and 53 D atoms.…”

Section: Also Shown Inmentioning

confidence: 99%

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Mixed cationic clusters of nitrogen and hydrogen

Martini

Hechenberger

Goulart

et al. 2020

The Journal of Chemical Physics

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The addition of small impurities, such as a single proton charge carrier, in noble gas clusters has recently been shown to have considerable effects on their geometries and stabilities. Here we report on a mass spectrometric study of cationic clusters of N 2 molecules and the effects that adding hydrogen, in the form of D 2 , has on the systems. Protonated nitrogen clusters formed by the breakup of D 2 are shown to have similar behaviors as protonated rare gas clusters. For larger systems consisting of different mixtures of intact N 2 and D 2 , the different molecular species are found to sometimes be interchangeable with regards to magic numbers. This is especially true for the (N 2 ) n (D 2 ) m D + systems with n + m = 17, which is particularly abundant for all measured combinations of n and m.

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The Challenge of ab Initio Calculations in Small Neon Clusters

Ema,

Ramírez,

López

et al. 2023

ChemPhysChem

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Weakly bound neon dimer, trimer and tetramers are studied at HF and CCSD(T) levels using Dunning, ANO and SIGMA‐s basis sets. Their ground‐state binding energies are studied along with some structural properties. SIGMA‐s basis sets have been developed explicitly for this issue but in a manner that can be readily applied to other atoms for the study of larger weakly bound systems. The difficulties for attaining accurate results on these systems are assessed by the computation of total, atomization and correlation energies, as well as equilibrium distances, with several basis sets of increasing size, ranging from non‐augmented to double‐augmented versions. Extrapolations are proposed to predict stabilization energies and the results are compared with previously published data.

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Protonated Clusters of Neon and Krypton

Cited by 11 publications

References 19 publications

Protonated and Cationic Helium Clusters

Protonated and Cationic Helium Clusters

Mixed cationic clusters of nitrogen and hydrogen

The Challenge of ab Initio Calculations in Small Neon Clusters

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