Structures of mixed argon-nitrogen clusters

Nagasaka, Masanari; Serdaroglu, Ertugrul; Flesch, R.; Rühl, E.; Kosugi, Nobuhiro

doi:10.1063/1.4768423

Cited by 7 publications

(3 citation statements)

References 62 publications

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“…In particular, they established the existence of two minima of Ar–N 2 : a linear structure and a T-shaped structure, located in shallow potential wells (a few tens of cm –1 ). Note that large and medium-sized mixed Ar n -(N 2 ) m clusters ( n > 200) have also been widely investigated − whereas we are not aware of studies of small N 2 –Ar n clusters (1 ≤ n ≤ 5). In the case of methane clusters, for example, Sanaa Zaag et al showed that small clusters may behave differently and possess different properties and reactivities than medium-sized or large clusters.…”

Section: Introductionmentioning

confidence: 99%

Periodic Dispersion-Corrected Approach for Isolation Spectroscopy of N₂ in an Argon Environment: Clusters, Surfaces, and Matrices

et al. 2017

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Ab initio and Perdew, Burke, and Ernzerhof (PBE) density functional theory with dispersion correction (PBE-D3) calculations are performed to study N-Ar (n ≤ 3) complexes and N trapped in Ar matrix (i.e., N@Ar). For cluster computations, we used both Møller-Plesset (MP2) and PBE-D3 methods. For N@Ar, we used a periodic-dispersion corrected model for Ar matrix, which consists on a slab of four layers of Ar atoms. We determined the equilibrium structures and binding energies of N interacting with these entities. We also deduced the N vibrational frequency shifts caused by clustering or embedding compared to an isolated N molecule. Upon complexation or embedding, the vibrational frequency of N is slightly shifted, while its equilibrium distance remains unchanged. This is due to the weak interactions between N and Ar within these compounds. Our calculations show the importance of inclusion of dispersion effects for the accurate description of geometrical and spectroscopic parameters of N isolated, in interaction with Ar surfaces, or trapped in Ar matrices.

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Section: Introductionmentioning

confidence: 99%

Periodic Dispersion-Corrected Approach for Isolation Spectroscopy of N₂ in an Argon Environment: Clusters, Surfaces, and Matrices

et al. 2017

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“…As a rule, the investigations are aimed at studying the structure of small clusters that are formed of cooled gas mixture with relatively low pressure (not higher than several bar). To determine the presence, composition, and structure of mixed clusters such complex techniques as photoelectron x-ray spectroscopy [16,19,20], electronic diffractometry [7] or time-of-flight mass spectrometry [18] are used. Therefore, the development and search for new methods for diagnostics of mixed clusters and determining the parameters of mixtures under which they are formed is one of the important problems.…”

Section: Laser Physics Lettersmentioning

confidence: 99%

Femtosecond laser excitation of mixed Ar/Kr clusters: peculiarities of K-line x-ray production from nanoplasma under varied fraction of initial gas components

Zhvaniya¹,

Dzhidzhoev²,

Gordienko

2017

Laser Phys. Lett.

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For the first time, we defined the range of krypton fraction (C Kr ) in an initial binary Ar-Kr gas mixture that provides the production of large (N ~ 10 6 atoms/cluster) mixed Ar/Kr clusters under co-expansion of the mixture at room temperature and the stagnant pressure of 25 bar. Mixed Ar/Kr clusters exist at the krypton fraction of 3-15%. The presence of mixed clusters is detected by the simultaneous generation of both x-ray Kα lines of argon (E = 3.1 keV) and krypton (E = 12.7 keV) from nanoplasma originating as a result of femtosecond nonlinear laser excitation with intensity about 5 • 10 17 W cm −2 . It was shown that the amplitude of lines in dual-energy x-ray spectrum can be controlled by proper selection of the fraction of initial gas mixture components. Maximal laser energy conversion efficiency to krypton x-ray line is achieved for pure krypton clusters (i.e. C Kr = 100%) and reaches 2 • 10 −7 at laser intensity of 5 • 10 17 W cm −2 . The laser energy conversion efficiency to argon x-ray line reaches the maximal value of 3 • 10 −6 at C kr = 0%.

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“…With this in mind, researchers have endeavored to explore the structure of two-component model cluster systems with respect to the influence from size, shape, and the nature as well as strength of interaction between the constituents. Systems in mind include binary rare-gas clusters − and molecular clusters that differ in interaction mechanisms from almost exclusively van der Waals bonding (O 2 /isoprene, CF 4 /CH 4 , and Ar/N 2 ), to SO 2 /CO 2 and to hydrogen-bonded water–alcohol clusters. − …”

Section: Introductionmentioning

confidence: 99%

Structure of Self-Assembled Free Methanol/Tetrachloromethane Clusters

2013

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The structure of molecular clusters of diameters at or below a nanometer is important both in nucleation phenomena and potentially for the preparation and application of nanoparticles. Little is known about the relationship between the structure and composition of the cluster and about the interplay between cluster composition, size, and temperature. The present project explores how the structure of mixed CH3OH/CCl4 clusters vary with composition and size; implicitly by changing the amount of noncondensing backing gas and thus the capacity to remove heat during cluster condensation, and explicitly through theoretical models. Experimentally, molecular clusters were produced by coexpansion of helium and a vapor of azeotropic methanol/tetrachloromethane composition in a supersonic nozzle flow. The clusters were subsequently characterized by means of carbon 1s photoelectron spectroscopy. Additional information was obtained by molecular-dynamics simulations of clusters at 3 different sizes, 4 different compositions and several temperatures, and using polarizable force fields. Mixed clusters were indeed obtained in the coexpansion experiments. The clusters show an increasing degree of surface coverage by methanol as the backing pressure is lowered, and at the lowest helium pressure the cluster signal from tetrachloromethane has almost vanished. The MD simulations show a gradual change in cluster structure with increasing methanol contents, from that of isolated rings of methanol at the surface of a tetrachloromethane core, to a contiguous methanol cap covering more than half of the cluster surface, to that of subclusters of tetrachloromethane submerged in a methanol environment. Both experimental and computational results support a thermodynamical driving force for methanol to dominate the surface structure of the mixed clusters. At high helium pressure, the growing clusters may cool efficiently, possibly impeding the diffusion of methanol to the surface. At low helium pressure, methanol is completely dominating the outermost few layers of the clusters, possibly in parts caused by preferential loss of tetrachloromethane through evaporative cooling.

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Structures of mixed argon-nitrogen clusters

Cited by 7 publications

References 62 publications

Periodic Dispersion-Corrected Approach for Isolation Spectroscopy of N₂ in an Argon Environment: Clusters, Surfaces, and Matrices

Periodic Dispersion-Corrected Approach for Isolation Spectroscopy of N₂ in an Argon Environment: Clusters, Surfaces, and Matrices

Femtosecond laser excitation of mixed Ar/Kr clusters: peculiarities of K-line x-ray production from nanoplasma under varied fraction of initial gas components

Structure of Self-Assembled Free Methanol/Tetrachloromethane Clusters

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Structures of mixed argon-nitrogen clusters

Cited by 7 publications

References 62 publications

Periodic Dispersion-Corrected Approach for Isolation Spectroscopy of N2 in an Argon Environment: Clusters, Surfaces, and Matrices

Periodic Dispersion-Corrected Approach for Isolation Spectroscopy of N2 in an Argon Environment: Clusters, Surfaces, and Matrices

Femtosecond laser excitation of mixed Ar/Kr clusters: peculiarities of K-line x-ray production from nanoplasma under varied fraction of initial gas components

Structure of Self-Assembled Free Methanol/Tetrachloromethane Clusters

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Periodic Dispersion-Corrected Approach for Isolation Spectroscopy of N₂ in an Argon Environment: Clusters, Surfaces, and Matrices

Periodic Dispersion-Corrected Approach for Isolation Spectroscopy of N₂ in an Argon Environment: Clusters, Surfaces, and Matrices