Correction: A topological path to the formation of a quasi-planar B boron cluster and its dianion.

Correction for 'A topological path to the formation of a quasi-planar B boron cluster and its dianion' by Pinaki Saha , , 2024, https://doi.org/10.1039/d2cp05452c.

A topological path to the formation of a quasi-planar B boron cluster and its dianion.

In view of the competing assignments regarding the most stable isomer of the B boron cluster including the quasi-planar and bilayer structures, we reinvestigated the structural motifs of B using a genetic algorithm for structure search (MEGA) in conjunction with density functional theory computations using the PBE functional. The quasi-planar structure was also constructed using the topological leapfrog algorithm. The latter search aimed to give us unique insight into its formation and the growth pattern of boron clusters.

Formation of the quasi-planar B boron cluster: topological path from B and disk aromaticity.

Formation and stability of the B boron cluster were investigated using a topological approach and the disk aromaticity model. An extensive global energy minimum search for the B system which was carried out by means of the Mexican Enhanced Genetic Algorithm (MEGA) in conjunction with density functional theory computations, confirms a quasi-planar structure as its energetically most stable isomer. Such a structural motif is derived by applying a topological leapfrog operation to a B form.

Interaction Mechanisms and Interface Configuration of Cysteine Adsorbed on Gold, Silver, and Copper Nanoparticles.

Cysteine-protected metal nanoparticles (NPs) have shown interesting physicochemical properties of potential utility in biomedical applications and in the understanding of protein folding. Herein, cysteine interaction with gold, silver, and copper NPs is characterized by Raman spectroscopy and density functional theory calculations to elucidate the molecular conformation and adsorption sites for each metal. The experimental analysis of Raman spectra upon adsorption with respect to free cysteine indicates that while the C-S bond and carboxyl group are similarly affected by adsorption on the three metal NPs, the amino group is sterically influenced by the electronegativity of each metal, causing a greater modification in the case of gold NPs.

Structures, stabilities and aromatic properties of endohedrally transition metal doped boron clusters M@B, M = Sc and Ti: a theoretical study.

A genetic search algorithm in conjunction with density functional theory calculations was used to determine the lowest-energy minima of the pure B22 cluster and thereby to evaluate the capacity of its isomers to form endohedrally doped cages with two transition metal atoms M (M = Sc and Ti). An important charge transfer from metal atoms M to the boron cage takes place, stabilizing the endohedral compounds, as predicted with the genetic algorithm implemented. High-level coupled-cluster theory CCSD(T) calculations were carried out to confirm that the structures found are the lowest-energy isomers.

CeO(111) electronic reducibility tuned by ultra-small supported bimetallic Pt-Cu clusters.

Controlling Ce4+ to Ce3+ electronic reducibility in a rare-earth binary oxide such as CeO2 has enormous applications in heterogeneous catalysis, where a profound understanding of reactivity and selectivity at the atomic level is yet to be reached. Thus, in this work we report an extensive DFT-based Basin Hopping global optimization study to find the most stable bimetallic Pt-Cu clusters supported on the CeO2(111) oxide surface, involving up to 5 atoms in size for all compositions. Our PBE+U global optimization calculations indicate a preference for Pt-Cu clusters to adopt 2D planar geometries parallel to the oxide surface, due to the formation of strong metal bonds to oxygen surface sites and charge transfer effects.

Formation of the quasi-planar B boron cluster: topological path from B and disk aromaticity.

The lowest-lying isomer of the B50 boron cluster is confirmed to have a quasi-planar shape with two hexagonal holes. By applying a topological (leap-frog) dual operation followed by boron capping, we demonstrated that such a quasi-planar structure actually comes from the smallest elongated B102-, and its high thermodynamic stability is due to its inherent disk aromaticity arising from its 32 valent π electrons that fully occupy a disk configuration of [(1σ)2(1π)4(1δ)4(2σ)2(1φ)4(2π)4(1γ)4(2δ)4(1η)4]. The aromatic character of the quasi-planar B50 is further supported by a strong diatropic magnetic current flow.

Stability of AuAg (m + n = 1-6) clusters supported on a F-center MgO(100) surface.

A theoretical study has been performed for deposited AumAgn (m + n = 1-6) clusters. The combined use of the Mexican Enhanced Genetic Algorithm (MEGA) and Density Functional Theory (DFT) calculations allows us to explore the potential energy surface and therefore, find the global minimum configuration for each composition. We have performed calculations of clusters deposited on defects (oxygen vacancies) known as F centers on MgO (100) surfaces.

A comparative study of AumRhn (4 ≤ m + n ≤ 6) clusters in the gas phase versus those deposited on (100) MgO.

A comparative theoretical study has been performed of the gas phase and deposited AumRhn (4 ≤ m + n ≤ 6) clusters. The combined use of a genetic algorithm and Density Functional Theory (DFT) calculations allows us to explore the potential energy surface and, therefore, find efficiently and automatically the global minimum configuration for each composition. Our results show interesting effects on the geometries of the clusters on deposition.

Ab initio and anion photoelectron study of AunRhm (n = 1-7, m = 1-2) clusters.

Anion photoelectron spectroscopy (PES) and ab initio calculations have been used to identify the unique structural, electronic, and magnetic properties of both neutral and anionic binary AunRhm (n = 1-7 and m = 1-2) clusters in vacuo. Negative ion photoelectron spectra are presented with electron binding energies measured up to 3.493 eV.