Search
Search Results
-
Recent progress on borophene: Growth and structures
Boron is the neighbor of carbon on the periodic table and exhibits unusual physical characteristics derived from electron-deficient, highly...
-
D2BIA—flexible, not (explicitly) arbitrary and reference/structurally invariant—a very effective and improved version of the D3BIA aromaticity index
Although there are a multitude of aromaticity indexes, only a few have a widespread usage. All famous aromaticity indexes are limited: HOMA and FLU...
-
Structure and Chemical Bonding of the B3S
n 0/− (n = 2–4) Boron Sulfide Clusters: A Density Functional Theory InvestigationA density functional theory investigation on the structural and bonding properties of B 3 S
n −/0 ( n = 2–4) series has been performed. Based on B3LYP...
-
Probing the structures, stabilities, and electronic properties of neutral and charged carbon-doped lithium CLi
n μ (n = 2–20, μ = 0, ±1) clusters from unbiased CALYPSO methodThe structural and electronic properties of the global minimum structures of neutral, anionic and cationic CLi
n μ ( n = 2–20; μ = 0, ±1) clusters...
-
First-principle investigation on growth patterns and properties of cobalt-doped lithium nanoclusters
A systematic theoretical investigation on cobalt lithium clusters Li n Co [
1 –12 ] was performed with a DFT approach. The location of global minima and...
-
From Quasi-Planar B56 to Penta-Ring Tubular Ca©B56: Prediction of Metal-Stabilized Ca©B56 as the Embryo of Metal-Doped Boron α-Nanotubes
Motifs of planar metalloborophenes, cage-like metalloborospherenes, and metal-centered double-ring tubular boron species have been reported. Based on...
-
Computational investigation on MB n (M = Li-Cs, Be-Ba, Sc-La and Ti; n = 28 and 38)
Differing from the weakly antiaromatic B 80 buckyball, the medium-sized C 1 –B 28 and D 2 h –B 38 , as well as their mono- to tetra-anions, are highly...
-
Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
A series of small planar boron clusters has extensively been studied in the past using different theoretical approximations, and their chemical...
-
Insights into the geometries, electronic and magnetic properties of neutral and charged palladium clusters
We performed an unbiased structure search for low-lying energetic minima of neutral and charged palladium Pd n Q ( n = 2–20, Q = 0, + 1 and –1) clusters...
-
Ribbon Aromaticity of Double-Chain B2n C2H2 Clusters (n = 2–9): A First Principle Study
The double-chain boron ribbon should be taken as an element geometric unit for the construction of boron fullerenes and sheets. In this work, a...
-
Cobalt-centred boron molecular drums with the highest coordination number in the CoB16− cluster
The electron deficiency and strong bonding capacity of boron have led to a vast variety of molecular structures in chemistry and materials science....
-
Supertetrahedral B80H20, C80H20, and Al80H20 analogs of dodecahedrane and their substituted molecules
Stability of the new B 80 H 20 , C 80 H 20 , and Al 80 H 20 frame complexes containing tetrahedral B 4 H, C 4 H, and Al 4 H fragments instead of the C–H fragments at...
-
Interplay of thermochemistry and Structural Chemistry, the journal (Volume 26, 2015, Issues 1–2) and the discipline
The contents of issues 1 and 2 of Structural Chemistry from the calendar year 2015 are summarized in the present review. A brief thermochemical...
-
An insight into the structures, stabilities, and bond character of BnPt (n=1∼6) clusters
We perform a systematical investigation on the geometry, thermodynamic/kinetic stability, and bonding nature of low-lying isomers of B n Pt ( n =1-6) at...
-
Classical and Multicenter Bonding in Boron: Two Faces of Boron
In this chapter we have shown that boron has two faces in chemistry: with classical and multicenter bonding. When neutral boron atoms are involved in...
-
B2(BO)6 0/- and B2(BS) 6 0/- doubly bridged structures containing BO or BS as ligands
The investigation on the geometrical and electronic properties of B 2 (BO) 6 0/- and B 2 (BS) 6 0/- has been performed by density functional theory (DFT)...
-
Dynamical behavior of Borospherene: A Nanobubble
The global minimum structure of borospherene (B 40 ) is a cage, comprising two hexagonal and four heptagonal rings. Born-Oppenheimer Molecular Dynamics...
-
Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT
A series of coinage metalated benzenes formulated as C 6 H 6-n M n (M = Cu, Ag, Au, n = 1–5) were investigated by means of density functional theory (DFT)...
-
Observation of an all-boron fullerene
After the discovery of fullerene-C 60 , it took almost two decades for the possibility of boron-based fullerene structures to be considered. So far,...
-
A Theoretical Study on the Influence of Carbon and Silicon Do** on the Structural and Electronic Properties of (BeO)12 Nanocluster
The influence of carbon and silicon atoms do** on the structural and electronic properties of the (BeO) 12 nanocluster is investigated through...
