Structures and Electronic Properties of TinV (n = 1–16) Clusters: First-Principles Calculations

Rodríguez‐Kessler, Peter L.; Rodríguez-Domínguez, Adán R.

doi:10.1021/acs.jpca.6b00224

Cited by 25 publications

(16 citation statements)

References 42 publications

(52 reference statements)

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“…[20,21] For Ti 14 , a triangular face-capped icosahedron has been reported. For n = 15-19, Ti n clusters adopt special structures (see Figure 1), for example, Ti 15 is a bicapped hexagonal antiprism, [38] Ti 16−18 are Frank-Kasper (FK) polyhedrons, while Ti 19 is a double icosahedron. Ti 20 can be formed by filling a vacant site on its preceding cluster (with n-1) with an extra atom.…”

Section: Resultsmentioning

confidence: 99%

Structural Evolution and Electronic Properties of Intermediate Sized Ti_n(n=33--60) Clusters

Rodríguez‐Kessler

Rodríguez-Domínguez

Muñoz-Castro

2021

Advcd Theory and Sims

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The structural evolution of Ti n (n = 33 − 60) clusters has been investigated by using the systematic cluster growth method together with the many-body Gupta potential. The lowest energy structures are further refined by using density functional theory computations within the accuracy of the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional and a plane-wave basis set. Using this approach, the structures and stability trends of Ti n clusters in the n = 13 − 32 size range previously reported, are reproduced. New clusters with enhanced stability are found for n = 33, 38, 41, 43, 46, 48, 50, 53, 55, and 58 sizes. Tightly packed structures dominate principally for these clusters in which the shape of the structures can be understood based on the encapsulated motif. The geometries of the clusters from Ti 33 up to Ti 60 adopt oblate forms which is in contrast to the smaller clusters. The vertical ionization potential (vIP) and vertical electron affinity (vEA) curves show a step behavior depending of the size range for n = 40-60, while the chemical hardness decreases monotonically with the size, which is consistent with the d-band center parameter. In contrast to previous reports, for n = 55 it is found that a distorted Mackay icosahedron is more stable than the regular one. The theoretical electronic properties for the most stable isomers of Ti n clusters are in good agreement with the available experimental data.

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Section: Resultsmentioning

confidence: 99%

Structural Evolution and Electronic Properties of Intermediate Sized Ti_n(n=33--60) Clusters

Rodríguez‐Kessler

Rodríguez-Domínguez

Muñoz-Castro

2021

Advcd Theory and Sims

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“…As an extension to this concept, spherical‐like structures also enable similar properties related historically to π‐planar species, among monolayers, expanded molecules, and other species, which can be explored in different metallic clusters …”

Section: Introductionmentioning

confidence: 99%

Interplay Between Planar and Spherical Aromaticity: Shielding Cone Behavior in Dual Planar‐Planar, Planar‐Spherical and Spherical‐Spherical Aromatics

Muñoz-Castro

2020

ChemPhysChem

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The shielding cone concept is one of the most characteristic aspects of planar aromatic species. Herein, we explored how two neighbor aromatic moieties behave as dual planar‐planar, planar‐spherical, and spherical‐spherical species given by biphenyl, [PhCB11H11]−, and [CB11H11]22−, respectively. Our results show two separate aromatic regimes given by Clar's sextet and spherical aromatic states, with independent shielding cones sharing shielding regions of moderate strength, which can be extended for networks involving multiple independent aromatic states.

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“…This technique has been proved to be an effective geometric search method for determining the lowest energy structures on Ni and Ti clusters among others. 36,37 For each combination, the PESs for the first five spin multiplicities are explored. The harmonic vibrational frequencies are also evaluated to ensure that the clusters are true minima on their corresponding PESs.…”

Section: ■ Computational Detailsmentioning

confidence: 99%

Structural Evolution of the Rhodium-Doped Silver Clusters Ag_nRh (n ≤ 15) and Their Reactivity toward NO

et al. 2017

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Structural properties of Ag n Rh (n ≤ 15) clusters are investigated using a successive growth algorithm coupled with density functional theory computations. The structures of the clusters are revisited, including a detailed discussion of their electronic properties. In contrast to these previous contributions, the lowest energy structures of the clusters are planar for n = 3−6, while threedimensional for n = 7 onward. Our present searches identify new lowest energy structures for n = 3−6 and 9−13. The most stable isomers are selected to study the adsorption of NO. The size-dependent reactivity of the clusters indicates that Rh atom acts as a more effective adsorption site for NO than Ag. Since the transition from Rh-exposed to Rh-encapsulated structures occurs at n = 9, the reactivity toward NO for Ag n Rh clusters with n ≤ 8 is considerably higher than that for the larger homologues. Further, the results show that doping Ag n clusters with Rh increases the reactivity toward NO adsorption.

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Structures and Electronic Properties of Ti_nV (n = 1–16) Clusters: First-Principles Calculations

Cited by 25 publications

References 42 publications

Structural Evolution and Electronic Properties of Intermediate Sized Ti_n(n=33--60) Clusters

Structural Evolution and Electronic Properties of Intermediate Sized Ti_n(n=33--60) Clusters

Interplay Between Planar and Spherical Aromaticity: Shielding Cone Behavior in Dual Planar‐Planar, Planar‐Spherical and Spherical‐Spherical Aromatics

Structural Evolution of the Rhodium-Doped Silver Clusters Ag_nRh (n ≤ 15) and Their Reactivity toward NO

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Structures and Electronic Properties of TinV (n = 1–16) Clusters: First-Principles Calculations

Cited by 25 publications

References 42 publications

Structural Evolution and Electronic Properties of Intermediate Sized Tin(n=33--60) Clusters

Structural Evolution and Electronic Properties of Intermediate Sized Tin(n=33--60) Clusters

Interplay Between Planar and Spherical Aromaticity: Shielding Cone Behavior in Dual Planar‐Planar, Planar‐Spherical and Spherical‐Spherical Aromatics

Structural Evolution of the Rhodium-Doped Silver Clusters AgnRh (n ≤ 15) and Their Reactivity toward NO

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Structures and Electronic Properties of Ti_nV (n = 1–16) Clusters: First-Principles Calculations

Structural Evolution and Electronic Properties of Intermediate Sized Ti_n(n=33--60) Clusters

Structural Evolution and Electronic Properties of Intermediate Sized Ti_n(n=33--60) Clusters

Structural Evolution of the Rhodium-Doped Silver Clusters Ag_nRh (n ≤ 15) and Their Reactivity toward NO