Electronic shells of a tubular Au<sub>26</sub> cluster: a cage–cage superatomic molecule based on spherical aromaticity

Liu, Qiman; Xu, Chang; Wu, Xia; Cheng, Longjiu

doi:10.1039/c9nr02617g

Cited by 22 publications

(18 citation statements)

References 72 publications

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“…From ref : GaN clusters with n = 12–96 in steps of 2 or 4. From ref : Au26 clusters with n = 26 Au atoms and a varying number of atoms of a different type. From ref : Lennard-Jones clusters with n = 5–150 and n = 310–520.…”

Section: Resultsmentioning

confidence: 99%

IRA: A Shape Matching Approach for Recognition and Comparison of Generic Atomic Patterns

Gunde

Hémeryck

Martin‐Samos

2021

J. Chem. Inf. Model.

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We propose a versatile, parameter-less approach for solving the shape matching problem, specifically in the context of atomic structures when atomic assignments are not known a priori. The algorithm Iteratively suggests Rotated atom-centered reference frames and Assignments (iterative rotations and assignments (IRA)). The frame for which a permutationally invariant set−set distance, namely, the Hausdorff distance, returns a minimal value is chosen as the solution of the matching problem. IRA is able to find rigid rotations, reflections, translations, and permutations between structures with different numbers of atoms, for any atomic arrangement and pattern, periodic or not. When distortions are present between the structures, optimal rotation and translation are found by further applying a standard singular value decompositionbased method. To compute the atomic assignments under the one-to-one assignment constraint, we develop our own algorithm, constrained shortest distance assignments (CShDA). The overall approach is extensively tested on several structures, including distorted structural fragments. The efficiency of the proposed algorithm is shown as a benchmark comparison against two other shape matching algorithms. We discuss the use of our approach for the identification and comparison of structures and structural fragments through two examples: a replica-exchange trajectory of a cyanine molecule, in which we show how our approach could aid the exploration of relevant collective coordinates for clustering the data, and a SiO 2 amorphous model, in which we compute distortion scores, and compare them with a classical strain-based potential. The source code and benchmark data are available at https://github.com/mammasmias/IterativeRotationsAssignments.

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Section: Resultsmentioning

confidence: 99%

IRA: A Shape Matching Approach for Recognition and Comparison of Generic Atomic Patterns

Gunde

Hémeryck

Martin‐Samos

2021

J. Chem. Inf. Model.

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“…Chemical bonding analysis is carried out using the adaptive natural density partitioning (AdNDP) method. [ 21–33 ] The visualization of the molecular orbital is displayed using the MOLEKEL 5.4 package. [ 34 ] Noncovalent interaction (NCI) plots are completed by using Multiwfn [ 35,36 ] and VMD [ 37 ] packages to confirm the argentophilic interaction in [N 5 (AgCN) 5 ] − .…”

Section: Computation Methodsmentioning

confidence: 99%

Stabilization of the [cyclo‐N₅]⁻ anion by Lewis acid‐base interactions

Wang

et al. 2020

Int J of Quantum Chemistry

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It is an attractive problem to stabilize cyclopentazolate anion [cyclo‐N5]− due to its promising application in the field of high‐energy density materials. The instability of [cyclo‐N5]− is caused by the repulsion of the neighbored lone pairs of electrons localized on N atoms. In this study, two anions of [N5(BH3)5]− and [N5(AgCN)5]− have been designed to reduce the intramolecular repulsion. [N5(H2O)5]− is designed to evaluate the effect of intramolecular hydrogen bond on the stabilization. For all the structures, we apply density functional theory and the Car‐Parrinello molecular dynamics method to study the bonding properties and thermal stabilities. Based on the results, we confirm that the individual [cyclo‐N5]− anion can be effectively stabilized through coordination with acidic ligands rather than the hydrogen bond, which will provide a new method to synthesize full‐nitrogen compounds.

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“…Such rationalization offers interesting opportunities for an understanding of functional clusters and nanoparticles, extending classical chemistry concepts from simple molecules to more complex aggregates in the framework of the superatom concept. [26,32,39,41,42] The concept of super valence bond (SVB) model has been previously proposed to rationalize the bonding situation between clusters. [31,32,42,43] Besides to selfassembled species via supramolecular interactions, resulting in ordered architectures which enables application of metalloid clusters as building blocks for functional materials.…”

Section: Introductionmentioning

confidence: 99%

“…[25][26][27] Moreover, the intercluster bonding can be tuned electrochemically, leading to double-(12-ce) and triple-bonded (10-ce) clusters, [28][29][30] supporting the use of classical bonding concepts in the cluster aggregation process. [25,26,[30][31][32] Such aggregation have been studied for silver counterparts, [33] and linear trimers of PtAg 12 , which are isobal to Ne 2 and I 3 À molecules. [34] Besides dimer and trimer aggregates, three-dimensional architectures allow to take advantage of multi-aggregation features, where a single unit is connected to several neighbors.…”

Section: Introductionmentioning

confidence: 99%

“…[26,32,39,41,42] The concept of super valence bond (SVB) model has been previously proposed to rationalize the bonding situation between clusters. [31,32,42,43] Besides to selfassembled species via supramolecular interactions, resulting in ordered architectures which enables application of metalloid clusters as building blocks for functional materials. [44] In this sense, the metalloid cluster Au 70 S 20 (PPh 3 ) 12 involving a Au 22 core with the next 18-ce count, [45] features an inner Au 6 unit as the connecting point of four fused Au 6 units resembling a face-centered cubic array.…”

Section: Introductionmentioning

confidence: 99%

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Au₇₀S₂₀(PPh₃)₁₂ as Superatomic Analog to 18‐electron Transition‐Metal Complexes

Muñoz-Castro

2021

Zeitschrift anorg allge chemie

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Dedicated to Professor Hansgeorg Schnöckel on the occasion of his 80th birthdayLigand-protected gold clusters are usually understood in terms of the superatom concept, where certain species are able to behaves as prototypical molecules. Here, we discuss the metalloid cluster Au 70 S 20 (PPh 3 ) 12 in terms of the bonding characteristics of its inner 18-cluster electron Au 22 4 + core. Our interpretation is based on a SP 3 -hybridized core involving four fused Au 6 units denoting four equivalent hybridized localized orbitals, with the remaining electrons from the 1D 10 state remaining as formally non-bonding orbitals. Such characteristics expose a rationalization of Au 70 S 20 (PPh 3 ) 1 as a superatomic analog for a transition metal complex, following the 18-electron rule, mimicking the classical bonding picture of the tetrahedral Ni(CO) 4 complex. The Au 22 core as an aggregate of Au 6 units encourages the search for further examples of SP 3 -cluster nodes precluding larger aggregates, contributing to the design opportunities of functional clusters and nanoparticles.

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Electronic shells of a tubular Au₂₆ cluster: a cage–cage superatomic molecule based on spherical aromaticity

Abstract: A di-superatomic model for the tubular Au26 cluster: a triple super bond (σ, 2π) between two superatomic open cages in the tubular Au26 cluster.

Cited by 22 publications

References 72 publications

IRA: A Shape Matching Approach for Recognition and Comparison of Generic Atomic Patterns

IRA: A Shape Matching Approach for Recognition and Comparison of Generic Atomic Patterns

Stabilization of the [cyclo‐N₅]⁻ anion by Lewis acid‐base interactions

Au₇₀S₂₀(PPh₃)₁₂ as Superatomic Analog to 18‐electron Transition‐Metal Complexes

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Electronic shells of a tubular Au26 cluster: a cage–cage superatomic molecule based on spherical aromaticity

Abstract: A di-superatomic model for the tubular Au26 cluster: a triple super bond (σ, 2π) between two superatomic open cages in the tubular Au26 cluster.

Cited by 22 publications

References 72 publications

IRA: A Shape Matching Approach for Recognition and Comparison of Generic Atomic Patterns

IRA: A Shape Matching Approach for Recognition and Comparison of Generic Atomic Patterns

Stabilization of the [cyclo‐N5]− anion by Lewis acid‐base interactions

Au70S20(PPh3)12 as Superatomic Analog to 18‐electron Transition‐Metal Complexes

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Product

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Electronic shells of a tubular Au₂₆ cluster: a cage–cage superatomic molecule based on spherical aromaticity

Stabilization of the [cyclo‐N₅]⁻ anion by Lewis acid‐base interactions

Au₇₀S₂₀(PPh₃)₁₂ as Superatomic Analog to 18‐electron Transition‐Metal Complexes