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Molecules
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Computational Study of Non-metal and Metal Clusters
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Computational Study of Non-metal and Metal Clusters

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: closed (30 September 2023) | Viewed by 4374

Special Issue Editors

Prof. Dr. Pratim Kumar Chattaraj

E-Mail Website
Guest Editor
Indian Institute of Technology Kharagpur, Kharagpur, India
Interests: density functional theory; chemical reactivity; non-linear dynamics; hydrogen storage; aromaticity in metal clusters
Special Issues, Collections and Topics in MDPI journals
Dr. Sudip Pan

E-Mail Website
Guest Editor
Institute of Advanced Synthesis, School of Chemistry and Molecular Engineering, Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing Tech University, Nanjing 211816, China
Interests: noble gas compounds; molecules with unusual bonding; hydrogen storage; atomic clusters
Dr. Debdutta Chakraborty

E-Mail Website
Guest Editor
Chemistry Department, Birla Institute of Technology, Mesra, Ranchi, India
Interests: reactivity of metal clusters; confinement; combustion and flame chemistry; atmospheric chemistry

Special Issue Information

Dear Colleagues,

Metal clusters are an intriguing class of systems in terms of chemical reactivity and bonding. Conceptually, metal clusters could be considered a bridge between atoms and bulk-phase materials. Owing to the variation in geometric structure, spin states as well as ensuing quantum confinement effects, metal clusters can exhibit interesting physical properties that can be completely different from those of the bulk-phase materials or individual atoms. The structure, bonding, optical as well as magnetic response properties of metal clusters have been extensively investigated by computational means. Due to their unique reactivity, metal clusters have also been utilized in diverse applications. Important applications include hydrogen storage and catalysis. This Special Issue looks to highlight the fascinating physicochemical properties of metal clusters. Several non-metal clusters also exhibit esoteric bonding, interactions and reactivity.

Prof. Dr. Pratim Kumar Chattaraj
Dr. Sudip Pan
Dr. Debdutta Chakraborty
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • reactivity of metal clusters
  • unusual structure and bonding
  • catalysis
  • optical and magnetic response properties
  • density functional theory

Published Papers (3 papers)

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Research

11 pages, 2281 KiB  
Article
Impact of Static-Oriented Electric Fields on the Kinetics of Some Representative Suzuki–Miyaura and Metal-Cluster Mediated Reactions
by Navya Arepalli, Sukanta Mondal, Debdutta Chakraborty and Pratim Kumar Chattaraj
Molecules 2023, 28(16), 6169; https://doi.org/10.3390/molecules28166169 - 21 Aug 2023
Viewed by 662
Abstract
In order to examine the effect of oriented (static) electric fields (OEF) on the kinetics of some representative Suzuki–Miyaura and metal-cluster mediated reactions at ambient temperatures, density functional theory-based calculations are reported herein. Results indicate that, in general, OEF can facilitate the kinetics [...] Read more.
In order to examine the effect of oriented (static) electric fields (OEF) on the kinetics of some representative Suzuki–Miyaura and metal-cluster mediated reactions at ambient temperatures, density functional theory-based calculations are reported herein. Results indicate that, in general, OEF can facilitate the kinetics of the concerned reactions when applied along the suitable direction (parallel or anti-parallel with respect to the reaction axis). The reverse effect happens if the direction of the OEF is flipped. OEF (when applied along the ‘right’ direction) helps to polarize the transition states in the desired direction, thereby facilitating favorable bonding interactions. Given the growing need for finding appropriate catalysts among the scientific community, OEF can prove to be a vital route for the same. Full article
(This article belongs to the Special Issue Computational Study of Non-metal and Metal Clusters)
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22 pages, 4106 KiB  
Article
Properties of Naked Silver Clusters with Up to 100 Atoms as Found with Embedded-Atom and Density-Functional Calculations
by Shivangi Garg, Navjot Kaur, Neetu Goel, Mohammad Molayem, Valeri G. Grigoryan and Michael Springborg
Molecules 2023, 28(7), 3266; https://doi.org/10.3390/molecules28073266 - 06 Apr 2023
Cited by 2 | Viewed by 1699
Abstract
The structural and energetic properties of small silver clusters Agn with n = 2–100 atoms are reported. For n = 2–100 the embedded atom model for the calculation of the total energy of a given structure in combination with the basin-hopping search [...] Read more.
The structural and energetic properties of small silver clusters Agn with n = 2–100 atoms are reported. For n = 2–100 the embedded atom model for the calculation of the total energy of a given structure in combination with the basin-hopping search strategy for an unbiased structure optimization has been used to identify the energies and structures of the three energetically lowest-lying isomers. These optimized structures for n = 2–11 were subsequently studied further through density-functional-theory calculations. These calculations provide additional information on the electronic properties of the clusters that is lacking in the embedded-atom calculations. Thereby, also quantities related to the catalytic performance of the clusters are studied. The calculated properties in comparison to other available theoretical and experimental data show a good agreement. Previously unidentified magic (i.e., particularly stable) clusters have been found for n>80. In order to obtain a more detailed understanding of the structural properties of the clusters, various descriptors are used. Thereby, the silver clusters are compared to other noble metals and show some similarities to both copper and nickel systems, and also growth patterns have been identified. All vibrational frequencies of all the clusters have been calculated for the first time, and here we focus on the highest and lowest frequencies. Structural effects on the calculated frequencies were considered. Full article
(This article belongs to the Special Issue Computational Study of Non-metal and Metal Clusters)
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15 pages, 1725 KiB  
Article
Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C3O[C(CN)2]2M3 (where M = Li, Na, and K) Clusters: A DFT Study
by Imene Bayach, Atazaz Ahsin, Safi Ullah Majid, Umer Rashid, Nadeem S. Sheikh and Khurshid Ayub
Molecules 2023, 28(4), 1827; https://doi.org/10.3390/molecules28041827 - 15 Feb 2023
Cited by 2 | Viewed by 1536
Abstract
Carbon-based polynuclear clusters are designed and investigated for geometric, electronic, and nonlinear optical (NLO) properties at the CAM-B3LYP/6-311++G(d,p) level of theory. Significant binding energies per atom (ranging from −162.4 to −160.0 kcal mol−1) indicate excellent thermodynamic stabilities of these polynuclear clusters. [...] Read more.
Carbon-based polynuclear clusters are designed and investigated for geometric, electronic, and nonlinear optical (NLO) properties at the CAM-B3LYP/6-311++G(d,p) level of theory. Significant binding energies per atom (ranging from −162.4 to −160.0 kcal mol−1) indicate excellent thermodynamic stabilities of these polynuclear clusters. The frontier molecular orbital (FMOs) analysis indicates excess electron nature of the clusters with low ionization potential, suggesting that they are alkali-like. The decreased energy gaps (EH-L) with increased alkali metals size revael the improved electrical conductivity (σ). The total density of state (TDOS) study reveals the alkali metals’ size-dependent electronic and conductive properties. The significant first and second hyperpolarizabilities are observed up to 5.78 × 103 and 5.55 × 106 au, respectively. The βo response shows dependence on the size of alkali metals. Furthermore, the absorption study shows transparency of these clusters in the deep-UV, and absorptions are observed at longer wavelengths (redshifted). The optical gaps from TD-DFT are considerably smaller than those of HOMO-LUMO gaps. The significant scattering hyperpolarizability (βHRS) value (1.62 × 104) is calculated for the C3 cluster, where octupolar contribution to βHRS is 92%. The dynamic first hyperpolarizability β(ω) is more pronounced for the EOPE effect at 532 nm, whereas SHG has notable values for second hyperpolarizability γ(ω). Full article
(This article belongs to the Special Issue Computational Study of Non-metal and Metal Clusters)
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