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Erschienen in:
Molecular Modelling Kapitel lesen Erstes Kapitel lesen

2020 | OriginalPaper | Buchkapitel

4. Boron Clusters

verfasst von : Ihsan Boustani

Erschienen in: Molecular Modelling and Synthesis of Nanomaterials

Verlag: Springer International Publishing

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Abstract

Besides the conventional allotrope of the p-block non-metal element boron, like \(\alpha \)-rhombohedral, \(\beta \)-rhombohedral, and \(\gamma \)-orthorhombic solids, and of the p-block non-metal element carbon, like graphite, diamond of many of organic structures, there are a lot of boron and carbon non-conventional structures in the form of clusters, nanotubes, nanocages and nanosheets. These nanostructures present the nanomaterials of both boron and carbon atoms.

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Vorheriges Kapitel Alkali Metal Clusters
Nächstes Kapitel Carbon and Inorganic Binary Clusters
Fußnoten
1
BTU (British Thermal Unit) \(\approx \) 1055.06 J \(\approx \) 252 Cal.
 
2
I\(_{sp}\) is the specific impulse, a measure of the efficiency of rocket and jet engines.
 
3
The Pascal (symbol: Pa) is the unit of pressure, internal pressure, stress, and Young’s modulus.
 
4
Electron affinity (EA) is defined as the change in energy (\(\Delta \)E) of a neutral atom (in the gaseous phase) when an electron is added to the atom to form a negative ion: \(X + e^- = X^-\), or simply the binding energy of an electron to the molecule.
 
5
Adiabatic detachment energy is the energy (\(h\nu \)) needed to eject or separate an electron from the anion ground state to the neutral ground state.
 
6
Vertical detachment energy is the energy (\(h\nu \)) needed to eject or separate an electron from the anion in its ground electronic state: \(X^- + h\nu = X + e^-\).
 
7
The Coalescence Kick program is written by by B. B. Averkiev and the Basin Hopping search program is written by W. Huang (see [113] and the references therein).
 
8
PBE0/6-311+G(2df)//PBE0/6- 311+G(d), TPSSh/6-311+G(2df)//TPSSh/6-311+G(d).
 
9
CCSD/6-311+G(d)//PBE0/6-311+G(d).
 
10
The coupled cluster method CCSD(T)/6-311+G(d)//PBE0/6-311+G(d).
 
11
The hybrid exchange functional of Tao, Perdew, Staroverov, and Scuseria (TPSSh).
 
12
Chiral molecule or cluster that they exist in the form of a pair of stereo-isomers that are mirror images of each other, having identical physical and chemical properties unless they are interacting with other chiral species.
 
13
An enantiomer is one of the two molecules that are mirror images of each other.
 
14
The Singly Occupied Molecular Orbital (SOMO).
 
15
The Lowest Unoccupied Molecular Orbital (LUMO).
 
16
The simulated spectra of the isomers I and II are identical.
 
17
The AdNDP method works only for closed-shell systems.
 
18
The anion B\(^-_{36}\) and related borophene of [132], will be discussed in Sect. 4.4.3.
 
19
This out-of-plane distortion can be related to the peripheral effect, which affects the peripheral atoms and respectively the B-B bonds to be stronger and slightly shorter than those of the inner B-B bonds.
 
20
Borophene is a name for boron nanosheets, proposed by L.S. Wang and co-workers et al. [132], considering B\(_{35}\) and B\(_{36}\) clusters as building block for boron sheets. B\(_{36}\):
 
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Metadaten
Titel
Boron Clusters
verfasst von
Ihsan Boustani
Copyright-Jahr
2020
Buch
Molecular Modelling and Synthesis of Nanomaterials

Print ISBN: 978-3-030-32725-5

Electronic ISBN: 978-3-030-32726-2

Copyright-Jahr: 2020

DOI
https://doi.org/10.1007/978-3-030-32726-2_4

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