Atomic Clusters: Structure, Reactivity, Bonding, and Dynamics

Abstract

Atomic clusters lie somewhere in between isolated atoms and extended solids with distinctly different reactivity patterns. They are known to be useful as catalysts facilitating several reactions of industrial importance. Various machine learning based techniques have been adopted in generating their global minimum energy structures. Bond-stretch isomerism, aromatic stabilization, Rener-Teller effect, improved superhalogen/superalkali properties, and electride characteristics are some of the hallmarks of these clusters. Different all-metal and nonmetal clusters exhibit a variety of aromatic characteristics. Some of these clusters are dynamically stable as exemplified through their fluxional behavior. Several of these cluster cavitands are found to be agents for effective confinement. The confined media cause drastic changes in bonding, reactivity, and other properties, for example, bonding between two noble gas atoms, and remarkable acceleration in the rate of a chemical reaction under confinement. They have potential to be good hydrogen storage materials and also to activate small molecules for various purposes. Many atomic clusters show exceptional opto-electronic, magnetic, and nonlinear optical properties. In this Review article, we intend to highlight all these aspects.

CO2 hydrogenation to formic acid on Pd–Cu nanoclusters: a DFT study

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Recent advances in in silico design and characterization of superalkali-based materials and their potential applications: A review

“…Even though superalkalis have advanced significantly over the past several decades, an overview of the recent advances in a variety of remarkable species appears to be missing in the literature ( Sun and Wu, 2019 ; Pal et al, 2021 ). The most advanced developments in recent years, design/modeling, characterization in the framework of in silico approaches, and first-time use of superalkali-based novel materials are outlined in this review along with their potential applications.…”

Multiscale Modeling of Broadband Perfect Absorbers Based on Gold Metallic Molecules

“…For a deterministic design, we need to implement a methodology that reliably predicts the macroscopic response of such systems from an accurate description of its constituents. As the nanoparticles can be extremely tiny, when fabricated as clusters, − such description shall start from a quantum-chemical description of the metallic molecules. Then, the outcome from such analysis is fueled into an optical simulation of the device that allows its optimization.…”