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Inorganic Nanoclusters: Advances in Understanding Structure and Properties

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A special issue of Inorganics (ISSN 2304-6740). This special issue belongs to the section "Inorganic Solid-State Chemistry".

Deadline for manuscript submissions: closed (30 June 2017) | Viewed by 29169

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Prof. Dr. Stefan T. Bromley

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Guest Editor

Dept. de Ciencia de Materials i Química Física & Institute of Theoretical and Computational Chemistry (IQTCUB), University of Barcelona, c/ Martí i Franquès 1, E-08028 Barcelona, Spain
Interests: nanoclusters; nanostructured materials; astromineralogy; computational modelling; structure prediction; inorganic materials chemistry

Dr. Scott M. Woodley

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Guest Editor

Department of Chemistry, Kathleen Lonsdale Materials Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK
Interests: structure prediction; global optimisation; materials chemistry; nanoclusters; materials modelling software development; solid state modelling; high performance computing

Special Issue Information

Dear Colleagues,

Inorganic nanoclusters, typically possessing 10–1000 atoms, possess huge technological potential (e.g., catalysis, nanostructured materials) while presenting a fundamental challenge to our ability to understand inorganic materials at the smallest of scales. Both theoretical and experimental studies from a range of disciplines (e.g., physics, chemistry, nanoscience) are essential in this ongoing endeavor, and synergistic collaborations are very often required to make advances. Here, we highlight a set of representative research studies in this active field to provide a varied overview of current progress and recent breakthroughs in our understanding of the properties and structure of inorganic nanoclusters.

Prof. Dr. Stefan T. Bromley
Dr. Scott M. Woodley
Guest Editors

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Keywords

inorganic nanoclusters
nanocluster structure
properties of nanoclusters
cluster beam experiments
computational modelling
nanocluster-based technologies
nanoscience
nanomaterials

Published Papers (6 papers)

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Research

20 pages, 7578 KiB

Open AccessArticle

Synthesis Target Structures for Alkaline Earth Oxide Clusters

by Susanne G. E. T. Escher, Tomas Lazauskas, Martijn A. Zwijnenburg and Scott M. Woodley

Inorganics 2018, 6(1), 29; https://doi.org/10.3390/inorganics6010029 - 21 Feb 2018

Cited by 13 | Viewed by 3990

Abstract

Knowing the possible structures of individual clusters in nanostructured materials is an important first step in their design. With previous structure prediction data for BaO nanoclusters as a basis, data mining techniques were used to investigate candidate structures for magnesium oxide, calcium oxide and strontium oxide clusters. The lowest-energy structures and analysis of some of their structural properties are presented here. Clusters that are predicted to be ideal targets for synthesis, based on being both the only thermally accessible minimum for their size, and a size that is thermally accessible with respect to neighbouring sizes, include global minima for: sizes

n = 9, 15, 16, 18

and 24 for (MgO)

_{n}

; sizes

n = 8, 9, 12, 16, 18

and 24 for (CaO)

_{n}

; the greatest number of sizes of (SrO)

_{n}

clusters (

n = 8, 9, 10, 12, 13, 15, 16, 18

and 24); and for (BaO)

_{n}

sizes of

n = 8, 10

and 16. Full article

(This article belongs to the Special Issue Inorganic Nanoclusters: Advances in Understanding Structure and Properties)

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Graphical abstract

244 KiB

Open AccessArticle

Improved Cluster Structure Optimization: Hybridizing Evolutionary Algorithms with Local Heat Pulses

by Johannes M. Dieterich and Bernd Hartke

Inorganics 2017, 5(4), 64; https://doi.org/10.3390/inorganics5040064 - 29 Sep 2017

Cited by 8 | Viewed by 2877

Abstract

Cluster structure optimization (CSO) refers to finding the globally minimal cluster structure with respect to a specific model and quality criterion, and is a computationally extraordinarily hard problem. Here we report a successful hybridization of evolutionary algorithms (EAs) with local heat pulses (LHPs). We describe the algorithm’s implementation and assess its performance with hard benchmark CSO cases. EA-LHP showed superior performance compared to regular EAs. Additionally, the EA-LHP hybrid is an unbiased, general CSO algorithm requiring no system-specific solution knowledge. These are compelling arguments for a wider future use of EA-LHP in CSO. Full article

(This article belongs to the Special Issue Inorganic Nanoclusters: Advances in Understanding Structure and Properties)

4387 KiB

Open AccessArticle

A DFT Study on the O₂ Adsorption Properties of Supported PtNi Clusters

by Lauro Oliver Paz-Borbón and Francesca Baletto

Inorganics 2017, 5(3), 43; https://doi.org/10.3390/inorganics5030043 - 04 Jul 2017

Cited by 14 | Viewed by 7749

Abstract

We present a systematic study on the adsorption properties of molecular oxygen on Pt, Ni and PtNi clusters previously deposited on MgO(100) by means of density functional theory calculations. We map the different adsorption sites for a variety of cluster geometries, including icosahedra, decahedra, truncated octahedra and cuboctahedra, in the size range between 25–58 atoms. The average adsorption energy depends on the chemical composition, varying from 2 eV for pure Ni, 1.07 for pure Pt and 1.09 for a Pt

_{s h e l l}

_{c o r e}

nanoalloy. To correlate the adsorption map to the adsorption properties, we opt for a geometrical descriptor based on the metallic coordination up to the second coordination shell. We find an almost linear relationship between the second coordination shell and adsorption energy, with low coordination sites, such as those located at the (111)/(111) and (111)/(100) cluster edges-displaying adsorption energies above 1 eV, while higher coordination sites such as (111) cluster facets have an interaction of 0.4 eV or lower. The inclusion of van der Waals corrections leads to an overall increase of the O

_{2}

adsorption energy without an alteration of the general adsorption trends. Full article

(This article belongs to the Special Issue Inorganic Nanoclusters: Advances in Understanding Structure and Properties)

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Figure 1

2083 KiB

Open AccessArticle

Computing Free Energies of Hydroxylated Silica Nanoclusters: Forcefield versus Density Functional Calculations

by Antoni Macià Escatllar, Piero Ugliengo and Stefan T. Bromley

Inorganics 2017, 5(3), 41; https://doi.org/10.3390/inorganics5030041 - 29 Jun 2017

Cited by 3 | Viewed by 4307

Abstract

We assess the feasibility of efficiently calculating accurate thermodynamic properties of (SiO₂)_n·(H₂O)_m nanoclusters, using classical interatomic forcefields (FFs). Specifically, we use a recently parameterized FF for hydroxylated bulk silica systems (FFSiOH) to calculate zero-point energies and thermal contributions to vibrational internal energy and entropy, in order to estimate the free energy correction to the internal electronic energy of these nanoclusters. The performance of FFSiOH is then benchmarked against the results of corresponding calculations using density functional theory (DFT) calculations employing the B3LYP functional. Results are reported first for a set of (SiO₂)_n·(H₂O)_m clusters with n = 4, 8 and 16, each possessing three different degrees of hydroxylation (R = m/n): 0.0, 0.25 and 0.5. Secondly, we consider five distinct hydroxylated nanocluster isomers with the same (SiO₂)₁₆·(H₂O)₄ composition. Finally, the free energies for the progressive hydroxylation of three nanoclusters with R = 0–0.5 are also calculated. Our results demonstrate that, in all cases, the use of FFSiOH can provide estimates of thermodynamic properties with an accuracy close to that of DFT calculations, and at a fraction of the computational cost. Full article

(This article belongs to the Special Issue Inorganic Nanoclusters: Advances in Understanding Structure and Properties)

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Figure 1

6165 KiB

Open AccessArticle

Investigation of the Structures and Energy Landscapes of Thiocyanate-Water Clusters

by Lewis C. Smeeton, John C. Hey and Roy L. Johnston

Inorganics 2017, 5(2), 20; https://doi.org/10.3390/inorganics5020020 - 31 Mar 2017

Cited by 4 | Viewed by 5311

Abstract

The Basin Hopping search method is used to find the global minima (GM) and map the energy landscapes of thiocyanate-water clusters, (SCN⁻)(H₂O)_n with 3–50 water molecules, with empirical potentials describing the ion-water and water-water interactions. (It should be noted that beyond n = 23, the lowest energy structures were only found in 1 out of 8 searches so they are unlikely to be the true GM but are indicative low energy structures.) As for pure water clusters, the low energy isomers of thiocyanate-water clusters show a preponderance of fused water cubes and pentagonal prisms, with the weakly solvated thiocyanate ion lying on the surface, replacing two water molecules along an edge of a water polyhedron and with the sulfur atom in lower coordinated sites than nitrogen. However, by comparison with Density Functional Theory (DFT) calculations, the empirical potential is found to overestimate the strength of the thiocyanate-water interaction, especially O–H⋯S, with low energy DFT structures having lower coordinate N and (especially) S atoms than for the empirical potential. In the case of these finite ion-water clusters, the chaotropic (“disorder-making”) thiocyanate ion weakens the water cluster structure but the water molecule arrangement is not significantly changed. Full article

(This article belongs to the Special Issue Inorganic Nanoclusters: Advances in Understanding Structure and Properties)

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3255 KiB

Open AccessArticle

Modification of Deposited, Size-Selected MoS₂ Nanoclusters by Sulphur Addition: An Aberration-Corrected STEM Study

by Yubiao Niu, Sung Jin Park and Richard E. Palmer

Inorganics 2017, 5(1), 1; https://doi.org/10.3390/inorganics5010001 - 22 Dec 2016

Cited by 7 | Viewed by 4359

Abstract

Molybdenum disulphide (MoS₂) is an earth-abundant material which has several industrial applications and is considered a candidate for platinum replacement in electrochemistry. Size-selected MoS₂ nanoclusters were synthesised in the gas phase using a magnetron sputtering, gas condensation cluster beam source with a lateral time-of-flight mass selector. Most of the deposited MoS₂ nanoclusters, analysed by an aberration-corrected scanning transmission electron microscope (STEM) in high-angle annular dark field (HAADF) mode, showed poorly ordered layer structures with an average diameter of 5.5 nm. By annealing and the addition of sulphur to the clusters (by sublimation) in the cluster source, the clusters were transformed into larger, crystalline structures. Annealing alone did not lead to crystallization, only to a cluster size increase by decomposition and coalescence of the primary clusters. Sulphur addition alone led to a partially crystalline structure without a significant change in the size. Thus, both annealing and sulphur addition processes were needed to obtain highly crystalline MoS₂ nanoclusters. Full article

(This article belongs to the Special Issue Inorganic Nanoclusters: Advances in Understanding Structure and Properties)

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