Hydrogen quenches the size effects in carbon clusters

Martínez, José I.; Alonso, J. A.

doi:10.1039/c9cp01114e

Cited by 4 publications

(3 citation statements)

References 32 publications

(44 reference statements)

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“…On the other hand, the size effect of nanoparticles on the performance of the system has always been an important topic on which people focus. In this respect, what is generally involved is the different physicochemical properties of carbon clusters, metal clusters, and inorganic metallic compounds with different sizes as well as their applications in catalysis, battery electrodes, and energy transfer. − Especially in recent years, studies of single-atom catalysis have become a hot issue in the materials field. , Research in this area has once again generated the considerable interest of chemists with respect to the size effect of materials. But relatively speaking, there are few reports about the size dependence of the properties of organic nano single molecules.…”

Section: Introductionmentioning

confidence: 99%

Optical Properties of Novel Conjugated Nanohoops: Revealing the Effects of Topology and Size

Liu

Tian²

2020

J. Phys. Chem. C

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The unique properties of chemical materials are usually related to the topology and size of their constituent unit. Inspired by a previous report on the synthesis of a separable catenane composed of two Mobius-conjugated nanohoops, we theoretically predicted the optical properties of the Mobius monomer, its Huckel analogue, and some structures derived from them. The underlying reasons for the effects of topology and size on molecular (hyper)polarizability and the absorption spectrum were explored from the electronic structure level by means of several analytical methods, including the two-level model, (hyper)polarizability density analysis, and the (hyper)polarizability contribution decomposition. This work is conducive to providing rational design ideas for those who are committed to discovering and synthesizing nanoscale cyclic molecules with special optical properties.

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Section: Introductionmentioning

confidence: 99%

Optical Properties of Novel Conjugated Nanohoops: Revealing the Effects of Topology and Size

Liu

Tian²

2020

J. Phys. Chem. C

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“…(ii) the intensities of fragments containing an odd number of carbon atoms, especially CHm + and C 3 Hm + are substantially larger than the peaks in the single hit. This is because of the oscillating binding energy of carbon clusters produced in the multi-fragmentation events [27]. The propensity of such clusters is decided by the energy of formation and the ionisation potential.…”

Section: H + Coincidencementioning

confidence: 99%

Fragmentation of Multiply Charged C10H8 Isomers Produced in keV Range Proton Collision

Vinitha¹,

Bhatt²,

Safvan³

et al. 2023

Preprint

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Fragmentation processes of multiply charged ions of C10H8 isomers produced in fast proton collision (velocity between 1.41 and 2.4 a.u.) is discussed in view of their fundamental molecular dynamics. Especially so in the mechanisms to produce a variety of carbon clusters from such ions. This aspect is assessed with the help of a multihit analysis of daughter ions in coincidence with elimination of H+ and CHn+ (n = 0 to 3). The elimination of H+/C+ was found to be very different from CH3+ loss. The loss of CH3+ was found to be accompanied with the formation of heavy ions like C9H5+, C9H5++ and C7H3+ by a cascade of momentum correlated dissociations. The most probable structures of large fragment ions in the CH3+ loss cascade are predicted with the help of computed electronic energy and the multihit ToF correlations of second and third hit. In addition, we report observation of super-dehydrogenation of naphthalene and azulene targets, with evidence of complete dehydrogenation in a single collision.

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“…This may be due to the oscillating binding energy of carbon clusters produced. The propensity of such cluster ions is usually decided by the energy of formation and the ionisation potential [30]. The second-hit mass spectra of az and nph obtained in coincidence with H + are shown in Figure 4.…”

Section: H + Coincidencementioning

confidence: 99%

Fragmentation of Multiply Charged C10H8 Isomers Produced in keV Range Proton Collision

Vinitha,

Bhatt,

Safvan

et al. 2023

Atoms

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The dissociation of multiply charged C10H8 isomers produced in fast proton collisions (velocities between 1.41 and 2.4 a.u.) is discussed in terms of their fundamental molecular dynamics, in particular the processes that produce different carbon clusters in such a collision. This aspect is assessed with the help of a multi-hit analysis of daughter ions detected in coincidence with the elimination of H+ and CHn+ (n = 0 to 3). The elimination of H+/C+ is found to be significantly different from CH3+ loss. The loss of CH3+ proceeds through a cascade of momentum-correlated dissociations with the formation of heavy ions such as C9H5+, C9H52+ and C7H3+. The structure of such large fragment ions is predicted with the help of their calculated ground state electronic energies and the multi-hit time-of-flight (ToF) correlation between the second and third hit fragments if detected. Furthermore, we report experimentally the super-dehydrogenation of naphthalene and azulene targets, with evidence of complete dehydrogenation in a single collision.

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Hydrogen quenches the size effects in carbon clusters

Abstract: Hydrogenation of carbon clusters induces a softening in the non-smooth trends of their properties with the cluster size.

Cited by 4 publications

References 32 publications

Optical Properties of Novel Conjugated Nanohoops: Revealing the Effects of Topology and Size

Optical Properties of Novel Conjugated Nanohoops: Revealing the Effects of Topology and Size

Fragmentation of Multiply Charged C10H8 Isomers Produced in keV Range Proton Collision

Fragmentation of Multiply Charged C10H8 Isomers Produced in keV Range Proton Collision

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