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Perfect Tetrahedral B16X4 (X = P, As) as Non-metal-stabilized Borospherenes with a Truncated B16 Cage at the Center
Based on extensive global minimum searches augmented with first-principles theory calculations, we predict herein the first boron-based perfect...
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Electric field-driven up-and-down motion of the flexible tail of Al13+ cluster system—a nano-scale flipper
ContextDynamic metal nanoclusters have become a hot area of research in the field of nanoscience and nanotechnology due to their potential...
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Exploring an intermolecular Ge/B frustrated Lewis pair from a multicentre Zintl Lewis base
The possible existence of nonagermanide deltahedral Zintl ion (Ge 9 4− ) as a nine-folded Lewis base is investigated from first principles calculations....
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Structure and Electronic Properties of Neutral and Anionic X-Doped Medium-Sized Mg16 (X = Co, Fe, Ni) Clusters
Projects about magnesium-based doped of transition metal have constantly attracted much attention in cluster science, while the research of Co, Fe,...
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B6C8 and its anion: a planar dodecagon reinforced by the central strong B−B single bond and aromaticity
A quantum chemical calculation was performed to investigate the structural and bonding properties of B 6 C 8 − anion and B 6 C 8 neutral. The geometries of...
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Exploring the Substituent Еffect on the Structure and Еlectronic Рroperties of Si2(para-C6H4X)2 Мolecules
AbstractSubstituent effect on the structure and electronic properties of the Si 2 ( para -C 6 H 4 X) 2 molecules (X = NH 2 , OH, Me, H, F, Cl, CN, NO 2 ) were...
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Ultralight supertetrahedral aluminum: Stability at various temperatures
AbstractAb initio molecular dynamics simulations of the structural stability of the allotropic supertetrahedral ultralight form of aluminum at...
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Structural and Electronic Properties of Bimetallic Eu2 Doped Silicon-Based Clusters
The rare earth metal doped Si-based semiconductor clusters have aroused increased attention in a lot of fields. Here, the structural evolution,...
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BSinGe4−n+ (n = 0−2): prospective systems containing planar tetracoordinate boron (ptB)
The potential energy surface (PES) has been explored for BSi n Ge 4 −n + ( n = 0−2) systems using density functional theory (DFT). The global minima ( 1a , 1b ...
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Atomically precise semiconductor clusters of rare-earth tellurides
Atomically precise clusters are important for understanding structure–property relationships of bulk materials. Here we report clusters of the...
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Probing the Structural Evolution and Stabilities of LiBn− (n=2–12) Clusters
In this study, the crystal structure analysis by particle swarm optimization (CALYPSO) was used to search the structure of negative LiB n − (n = 2–12)...
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Structural evolution in boron-based clusters B5Aln0/-/+ (n = 1–4): Al atoms transition from the periphery of the planar W-shaped B5 ring to the vertex of the bipyramid
AbstractThe structures and properties of binary boron-aluminum B 5 Al n 0/-/+ ( n = 1–4) clusters have been systematically explored using the density...
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Superatom-assembled boranes, carboranes, and low-dimensional boron nanomaterials based on aromatic icosahedral B12 and C2B10
Using the experimentally known aromatic icosahedral superatoms I h B 12 H 12 2− and D 5 d 1,12-C 2 B 10 H 12 as building blocks and based on extensive density...
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Structural and electronic properties of neutral boron clusters doped with two potassium atoms
This paper reports a systematic study on the do** of two potassium atoms in small-sized neutral boron clusters. The CALYPSO software in conjunction...
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σ-Aromaticity in planar pentacoordinate aluminium and gallium clusters
Planar hypercoordinate structures are gaining immense attention due to the shift from common paradigm. Herein, our high level ab initio calculations...
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Assessment of the performance of six indices in predicating the aromaticity of planar porphyrinoids
Context and resultsAromaticity is a fundamental chemical concept that has been widely used in explaining the reactivity, stability, structure, and...
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Theoretical study of geometry and electronic properties of medium-sized doped clusters Li2Bn0/− (n = 1–12)
In this paper, the geometric structure and physicochemical properties of Li 2 B n 0/− (n = 1–12) clusters were investigated using CALYPSO structure...
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An exotic 3-center/4-electron carbon–carbon pi long-bond: Is it tangible?
Centrosymmetric species with AB 2 boding motif where central atom (A) is relatively more electronegative than the end ligands (B atoms) have been...
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Ternary CE2Ba2 (E = As, Sb) Clusters: New Pentaatomic Planar Tetracoordinate Carbon Species with 18 Valence Electrons
18-valence-electron (ve) rule is one important guide for us to design planar tetracoordinate carbon (ptC) species. Using the “polarization of...
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A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions
Out of several pericyclic reactions, Diels-Alder (DA) reaction is one of the most widely used synthetic processes. In the present work, several...
