The 2D-3D structural transition and chemical bonding in elemental boron nanoclusters

The rich chemistry of boron compounds are often found dominated by its structural dimensionality and chemical bonding from which some of the qualitative features of boron clusters can easily be extracted. In this article, we review such features to discuss structural properties of Bn clusters. In both small-cluster regime of n ≤ 20 and largecluster regime of n ≥ 20, the preferred topological structures are the result of the interplay between bonding factors related to the delocalized π bonds and the inter-icosahedral and intra-icosahedral bonds. The bulk fragments of boron are also expected to become a competitive isomeric configuration with the increase in the cluster-size, in contrast to 3D spherical cages observed in the large carbon clusters

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STUDY OF IRON–CARBON MIXED CLUSTERS FeCn (n=2−5): A POSSIBLE LINEAR-TO-CYCLIC TRANSITION FROM FeC3 TO FeC4

Surface Review and Letters ◽

10.1142/s0218625x96000760 ◽

1996 ◽

Vol 03 (01) ◽

pp. 423-427 ◽

Cited By ~ 20

Author(s):

LAI-SHENG WANG

Keyword(s):

Photoelectron Spectroscopy ◽

Cluster Size ◽

Structural Transition ◽

Carbon Clusters ◽

Cyclic Structure ◽

Cyclic Transition ◽

Pure Carbon ◽

Cyclic Isomer ◽

Anion Photoelectron Spectroscopy ◽

Mixed Clusters

Small Fe/C mixed clusters, [Formula: see text], are studied by anion photoelectron spectroscopy at 3.49-eV photon energy. The spectra of [Formula: see text] and [Formula: see text] show well-resolved features and are consistent with linear-to-linear detachment transitions. The [Formula: see text] spectrum is quite broad, suggesting large geometry change from the anion to the neutral. Since [Formula: see text] is known to be linear, our data suggest that neutral FeC4 may have a cyclic structure. The spectrum of [Formula: see text] exhibits both sharp and broad features, consistent with the existence of both a linear and a cyclic isomer. A linear-to-cyclic structural transition is thus suggested to take place for the neutral FeCn clusters from n=3−4; for n<4 they are linear and for n≥4 they can be both linear and cyclic. This is similar to the linear-to-cyclic transition occurring for pure carbon clusters from n=9−10 (Ref. 10) but at a much smaller cluster size due to the presence of the Fe atom.

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Structural properties of 3-dimensional carbon clusters

Small Particles and Inorganic Clusters ◽

10.1007/978-3-642-76178-2_105 ◽

1991 ◽

pp. 443-446

Author(s):

T. Halicioglu

Keyword(s):

Structural Properties ◽

Carbon Clusters ◽

3 Dimensional

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Boron compounds, general properties: structural properties of dodecaborides with B12 cubo-octahedra

Non-Tetrahedrally Bonded Binary Compounds II - Landolt-Börnstein - Group III Condensed Matter ◽

10.1007/10681735_19 ◽

2005 ◽

pp. 1-7

Author(s):

Keyword(s):

Structural Properties ◽

Boron Compounds ◽

General Properties

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Boron compounds, general properties: structural properties of tetraborides with B6 octahedra

Non-Tetrahedrally Bonded Binary Compounds II - Landolt-Börnstein - Group III Condensed Matter ◽

10.1007/10681735_18 ◽

2005 ◽

pp. 1-5

Author(s):

Keyword(s):

Structural Properties ◽

Boron Compounds ◽

General Properties

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Chemical Bonding, Reactivity, and Viability of Large Boron Clusters

Annual Reports in Computational Chemistry ◽

10.1016/bs.arcc.2015.09.004 ◽

2015 ◽

pp. 147-187

Author(s):

Jules Tshishimbi Muya ◽

Minh Tho Nguyen ◽

Arnout Ceulemans

Keyword(s):

Chemical Bonding ◽

Boron Clusters

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Density Functional Study of Electronic and Structural Properties of Gold-Cadmium Selenide/Telluride Nanoclusters

Advances in Materials Science and Engineering ◽

10.1155/2015/847693 ◽

2015 ◽

Vol 2015 ◽

pp. 1-9

Author(s):

Shimeles T. Bulbula ◽

Hagos W. Zeweldi

Keyword(s):

Cadmium Selenide ◽

Structural Properties ◽

Cluster Size ◽

Density Functional ◽

Minimum Energy ◽

Building Blocks ◽

Basis Set ◽

Functional Study ◽

Energy Structure ◽

Electronic And Structural Properties

Semiconductor nanowires are one class of building blocks that show promise for application in nanoscale electronics. Metal-semiconductor nanowire helps to improve the electrical properties or create unique ones. Electronic and structural properties of cadmium selenide/telluride connected to gold electrode clusters have been the focus of this research due to their importance in constructing fast microelectric devices. The simulations were carried out by using VASP (ViennaAb-InitioSimulation Package) which utilizes the method of density functional theory (DFT) and plane wave basis set. Optimization was performed to obtain the minimum energy structure. In this research paper the result shows that the HOMO-LUMO gaps for the minimum energy cadmium selenide/telluride connected to gold electrodes decrease as cluster size increases, whereas the binding energy shows a reverse relationship with the cluster size. However, a few clusters show special properties like AuCd2Se3and AuCd2Te3clusters.

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Effect of crystallite size on the phase transition behavior of heterosite FePO4

Physical Chemistry Chemical Physics ◽

10.1039/d0cp02387f ◽

2020 ◽

Vol 22 (27) ◽

pp. 15478-15487

Author(s):

Azeem Banday ◽

Raza Shahid ◽

Sher Singh Meena ◽

S. M. Yusuf ◽

Sevi Murugavel

Keyword(s):

Phase Transition ◽

Crystallite Size ◽

Structural Properties ◽

Chemical Bonding ◽

Size Dependence ◽

Structural Behavior ◽

Phase Transition Behavior ◽

Transition Behavior

The structural properties of heterosite FePO4 were found to exhibit crystallite size dependence below 50 nm; the change in the structural behavior with crystallite size is correlated with the change in the chemical bonding.

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Crystalline Boron Carbide Encapsulated Into Carbon Nanoclusters from Arc-Discharge Soot

MRS Proceedings ◽

10.1557/proc-359-47 ◽

1994 ◽

Vol 359 ◽

Author(s):

Supapan Seraphin ◽

Dan Zhou ◽

Jun Jiao

Keyword(s):

Boron Carbide ◽

Arc Discharge ◽

Carbon Clusters ◽

Composite Anode ◽

Boron Compounds ◽

Multiwalled Carbon ◽

Transmission Electron ◽

Crystalline Boron ◽

Carbon Nanoclusters ◽

Electron Energy Loss

ABSTRACTUsing a boron-containing composite anode in an arc discharge, we found in the soot on the reactor walls graphitic multiwalled carbon clusters that contained boron carbide crystals, as identified by high resolution transmission electron microscopy (HRTEM), electron energy loss spectroscopy (EELS), and electron diffraction. The encapsulants are compounds of the lightest element that has yet been encapsulated, and the first of the non-metallic. The multiwalled graphitic cages partially encapsulating the boron compounds have rarely been observed in the soot of arc-discharge material produced from anodes not containing boron. We explain this exception by the known tendency of boron to catalyze graphitization.

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