An atom-level ab initio understanding of the structural, energetic, and electronic properties nanoclusters with diameter size from 1 to 2 nm figures as a prerequisite foster their potential technological applications. However, because several challenges such identification ground-state structures by experimental theoretical techniques, our is still far satisfactory, further studies are required. We report systematic investigation 55-atom metal nanoclusters, (M55), including alkaline,...

Abstract Gold-based (Au) nanostructures are efficient catalysts for CO oxidation, hydrogen evolution (HER), and oxygen (OER) reactions, but stabilizing them on graphene (Gr) is challenging due to weak affinity from delocalized $$p_{z}$$ carbon orbitals. This study investigates forming metal alloys enhance stability catalytic performance of Au-based nanocatalysts. Using ab initio density functional theory, we characterize $${\text {M}_{(n-x)}\text {Au}_{x}}$$ sub-nanoclusters (M = Ni, Pd, Pt,...

Bimetallic platinum-based transition-metal (PtTM, TM = Fe, Co, Ni, Cu, and Zn) nanoclusters are potential candidates to improve reduce the cost of Pt-based catalysts; however, our current understanding binary PtTM is far from satisfactory compared with surfaces. In this work, we report a density functional theory investigation structural, energetic, electronic properties employing 55-atom model systems (PtnTM55–n). We found that formation energetically favorable for all compositions. Except...

Pairwise van der Waals (vdW) corrections have been routinely added to density functional theory (DFT) adsorption studies of inorganic or organic molecules on solid surfaces, however, comparative the available pairwise corrections, e.g., D2, D3, D3(BJ), TS, and TS+SCS, are quite scarce. We report DFT calculations within Perdew–Burke–Ernzerhof (PBE) assess performance mentioned vdW for well-defined transition-metal (TM) systems, namely, Cu, Pt, Au bulks in face-centered cubic structure,...

By varying organic cations and employing improved DFT approaches based on open-source SimStack workflow to streamline massive data handling, we uncovered how chemical changes shift the thermodynamic stability band gaps of halide perovskites.

We report a density functional theory investigation of the adsorption properties CO, NO, and OH on Cu13, Pt7Cu6, Pt13 clusters in cationic, neutral, anionic states with aim to improve our atomistic understanding bimetallic compared monometallic clusters. The energy CO NO are substantially stronger than hence, bind preferentially Pt sites Pt7Cu6. Thus, it can contribute drive migration atoms from core surface region large PtCu nanoalloys. energies cluster enhanced by few percent clusters,...

Black phosphorus serves as an exemplary stacked bidimensional semiconductor, exhibiting anisotropic features in electronic and optical properties that demand special attention theoretical investigations. Herein, we employed a series of computational protocols, starting with first-principles approaches (particularly density functional theory─DFT), combined the solution Bethe–Salpeter equation within tight-binding method to explore structural stability optoelectronic (bandgap, exciton binding...

The increasing global demand for food and agrarian development brings to light a dual issue concerning the use of substances that are crucial productivity yet can be harmful human health environment when misused. Herein, we combine insights from high-level quantum simulations experimental findings elucidate fundamental physicochemical mechanisms behind developing graphene-based nanomaterials adsorption emerging contaminants, with specific focus on pesticide glyphosate (GLY). We conducted...

Abstract In this first-principles investigation, we explore the polymorphic features of pseudo-cubic alloys, focusing on impact mixing organic and inorganic cations their structural electronic properties, configurational disorder, thermodynamic stability. Employing an automated cluster expansion within generalized quasichemical approximation (GQCA), our results reveal how effective radius cation ( r MA = 2.15 Å, FA 2.53 Å) its dipole moment μ D, 0.25 D), influences Glazer’s rotations in A 1−...

Metal-oxide clusters, (MO2)n, have been widely studied along the years by experimental and theoretical techniques, however, our atomistic knowledge is still far from satisfactory for systems such as ZrO2 CeO2, which play a crucial role in nanocatalysis. Thus, with aim to improve understanding of physical chemical properties metal-oxide clusters function size, n, we performed systematic ab initio density functional theory study (MO2)n where M = Ti, Zr, or Ce n 1–15. In this work, trial atomic...

An atom-level understanding of the evolution physical and chemical properties transition-metal dichalcogenide (TMD) nanoflakes is a key step to improve our knowledge two-dimensional (2D) TMD materials, which can help in designing new 2D materials. Here, we report density functional theory (DFT) study structural, energetic, electronic (MoQ2)n nanoflakes, where Q = S, Se, Te n 1–16. All optimized DFT configurations for each system (10n) were generated by an in-house implementation tree-growth...

We overcome the great theoretical computational challenge of mixed perovskites, providing a rigorous and efficient model by including quasiparticle, spin-orbit coupling, disorder effects. As benchmark, we consider MAPb1-xSnxI3 perovskites. The calculations are based on generalized quasichemical approach DFT-1/2 approximated quasiparticle correction. Both cubic tetragonal structures investigated. By mapping entire range compositions, correctly describe bowing-like behavior for energy gaps...

Solvent–organic capping interactions of nanocrystals are presented as an effective strategy to assemble nanocrystals, compensating for the intrinsic limitations faceted structure in crystals.

The control of the relative stability between trigonal prismatic and octahedral structures in transition-metal dichalcogenides (TMDs) is an important step toward technological applications 2D TMDs materials, where electronic properties have a strong dependence on structural phase size effects. We report density functional theory investigation effect stoichiometric (MoSe2)n nanoflakes with parallelogram shape for n = 15, 63, 108, 130, 154, 192. found that adopts distorted configuration, which...

Understanding the optoelectronic profile and chemical stability of transition-metal dichalcogenides (TMDs) is crucial for advancing two-dimensional (2D) material applications, particularly in electronics, optoelectronics, energy devices. Here, we investigate structural, electronic, optical, excitonic properties 1T' WSe

Recent finds have revealed in metal halide perovskites the presence of lower local symmetry contributions especially cubic phase detriment to its high monomorphic structure (Pm-3m). We analyzed impact polymorphic nature CsBX3 inorganic (B = Ge, Sn, Pb; X Cl, Br, I) through first-principle calculations show how polymorphism contributes more material stability than their counterparts. Distinct trends can be seen for each halogen and series, revealing role (strong) spin–orbit coupling (SOC) on...

Our simulation protocol allows exploring promising 2D materials for optoelectronic applications, like the TiBr 2 2H monolayer, demonstrating TMDC-like optical and excitonic properties.

The recent reaching of 20% conversion efficiency by solar cells based on metal hybrid perovskites (MHP), e.g., the methylammonium (MA) lead iodide, CH3NH3PbI3 (MAPbI3), has excited scientific community devoted to photovoltaic materials. However, toxicity Pb is a hindrance for large scale commercial MHP and motivates search another congener eco-friendly metal. Here, we employed first-principles calculations via density functional theory combined with generalized quasichemical approximation...

We quantified the bulk Rashba splitting and suppression in polymorphs of MA(Pb, Sn, Ge, or Si)I3 perovskites. The low-computational-cost DFT-1/2 quasiparticle correction was performed for all structures, combined with inclusion spin–orbit coupling (SOC) effects. presence SOC symmetry breaking from metal off-centering octahedral distortion are indispensable essential conditions splitting, whose magnitude emerges Pb → Si sequence. Additionally, provides energy bandgaps MAPbI3 (cubic,...

The knowledge of the physical and chemical properties PtCo nanoparticles as a function Pt/Co composition atomic distribution is crucial for several potential applications, which includes catalysis, anticorrosion, data storage, etc. However, our current atom-level understanding far from satisfactory, in particular due to challenges take into account environment effects. In this work, we report density functional theory investigation structural, energetic, electronic binary 55-atom particles...

In recent decades, two-dimensional (2D) perovskites have emerged as promising semiconductors for next-generation photovoltaics, showing notable advancements in solar energy conversion. Herein, we explore the impact of alternative inorganic lattice BX-based compositions (B=Ge or Sn, X=Br I) on gap and stability. Our investigation encompasses BA

Abstract In this paper, we investigate the optical, electronic, vibrational, and excitonic properties of four two-dimensional $$\beta$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mi>β</mml:mi> </mml:math> -pnictogen materials—nitrogenene, phosphorene, arsenene, antimonene—via density functional theory calculations Bethe–Salpeter equation. These materials possess indirect gaps with significant exciton binding energies, demonstrating isotropic behavior under circular light...