TWO CARRIER PHOTOCONDUCTIVITY PROCESSES IN SILICON <i>p-i-n</i> STRUCTURES

Mayer, J. W.; Marsh, O. J.; Baron, R.

doi:10.1063/1.1723599

Cited by 16 publications

(37 citation statements)

References 4 publications

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“…Now, let us first consider the case when the bonding orbital φ b µ is occupied with spin σ in the wave function, but its antibonding counterpart is not. In that case, as it is easy to see, 12 (P σ µ S µ ) 21 = 1 4 , and by substituting into the definition (44) we see that the orbital φ b µ contributes 1 2 to the bond order B AB if it is occupied once. (There is a common factor of 2 in the equation.)…”

Section: Bond Orders In Homonuclear Diatomicsmentioning

confidence: 90%

“…It is to be noted that some authors use instead of the bond order index as defined in eqs. (44) and (47) the Wiberg index calculated in a Löwdin-orthogonalized counterpart of the actual basis set. This possibility was already stressed in the fundamental papers of Borisova and Semenov, 5,7 and later it was independently proposed by Natiello and Medrano.…”

Section: Some Properties Of the Ab Initio Bond Order Indexmentioning

confidence: 99%

“…However, for basis sets of reasonably atomic nature the use of definitions eqs. (44) or (47) is clearly preferable.…”

Section: Some Properties Of the Ab Initio Bond Order Indexmentioning

confidence: 99%

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Bond order and valence indices: A personal account

2006

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Abstract:The paper accounts for the author's activity in developing bond order and valence indices since the early 80s.These indices represent an important conceptual link between the physical description of molecules as systems of electrons and nuclei and the chemical picture of molecules consisting of atoms kept together by bonds. They are also useful for a systematization and interpretation of the results obtained in the quantum chemical calculations, by permitting to extract from the wave function different pieces of information that may be assigned chemical significance. In some cases they can have some predictive power, too. Historically, the prototypes of such indices were introduced in the semiempirical quantum chemistry; the most important developments were Coulson's charge-bond order matrix in the simple Hückel theory and the Wiberg index in the CNDO framework. (Valence indices were also introduced in the semiempirical theory.) The definition of the ab initio bond order index emerged from the asymptotic term of the exchange energy component of the partitioning performed in the framework of the author's so-called "chemical Hamiltonian approach" using a "mixed" second quantization formalism for overlapping basis sets. They can also be introduced by studying the exchange part of the two-particle density (or of the second-order density matrix). Some properties of the bond order indices are discussed and the author's (until now unpublished) proof is also presented, showing the sufficient conditions under which the bond order index of a homonuclear diatomics is equal to the "chemist's bond order," i.e., the half of the difference between the number of electrons occupying bonding and antibonding orbitals. The ab initio valence indices are also introduced and discussed, and it is stressed that for correlated wave function the same "exchange only" definition of the bond order and valence indices should be used, which was introduced for the SCF case. The recent concept of the "atomic decomposition of identity" is also discussed and it is utilized for introducing bond orders and valences in the framework of the "3D analysis," when atoms are defined not by their basis orbitals but as regions of the three-dimensional (3D) physical space. Two versions of the 3D analysis are considered-the AIM (atoms in molecules)-type decomposing the space into disjunct atomic domains and the "fuzzy atoms" scheme in which there are no sharp boundaries between the atoms but they exhibit a continuous transition from one to another.

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Section: Bond Orders In Homonuclear Diatomicsmentioning

confidence: 90%

Section: Some Properties Of the Ab Initio Bond Order Indexmentioning

confidence: 99%

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Bond order and valence indices: A personal account

2006

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“…However, a recent study demonstrated that only the second interpretation (according to which the BB scheme represents an a posteriori correction) can be consistently extended to the case where the relaxation of the monomer geometries is also admitted.17 It has been shown that in the relaxed case the BB scheme requires five calculations to be performed for each geometric arrangement of the system: In addition to the supermolecule calculation, one needs the energies of both relaxed monomers in both supermolecule and monomer basis sets. 17 We should note that the CHA methods require a single calculation even for relaxed monomer geometries.…”

Section: Bb Schemementioning

confidence: 99%

Comparison of a posteriori and a priori BSSE correction schemes for SCF intermolecular energies

1993

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A systematic SCF study has been undertaken to compare the conventional a posteriori Boys-Bernardi BSSE correction scheme with our recent CHA/F method in which BSSE is excluded in a priori manner. Potential curves have been obtained for nine simple hydrogen-bonded systems by using nine different basis sets for each. It is concluded that the difference between the aposteriori BB and the apriori CHA schemes diminishes much faster when the basis set improves than BSSE disappears from the uncorrected SCF results. This fact gives an additional confidence in the CHA results, permitting one to draw the explicit conclusion that, at the SCF level of theory, the a priori CHA/F scheme can be considered the ultimate solution of the BSSE problem for weakly bonded systems. 0 1993 by John Wiley i 3 Sons, Inc.

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“…[29] To gain deep insight into the bonding nature, electron localization function (ELF) [30] and localized orbital locator (LOL) [31] were calculated to quantify the electron localization. In addition, Wiberg bond index (WBI), [32] Mayer bond order (MBO), [33] and Fuzzy bond order (FBO) [34] were all calculated to estimate the bond strength. These analyses were done with the aid of the Multiwfn program.…”

Section: Calculation Methodsmentioning

confidence: 99%

Pentapnictogen heterocyclic monoanions: Structure, stability, and aromaticity

Chen

Yang

Liu

et al. 2019

Int J of Quantum Chemistry

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Inorganic planar ring‐shape molecules with 4n + 2 π electrons are always the focus of experimental synthesis and theoretical research due to their potential aromaticity and stability. In this work, the whole series of five‐membered heterocycle monoanions X nY5‐n− (X, Y = group 15 elements; n = 1‐4) were thoroughly investigated by means of density functional theory calculations. They all have large formation energies and HOMO‐LUMO gap energies, suggesting the potential thermodynamic and kinetic stability. Their aromaticities are comparable to that of typical aromatic hydrocarbons. Their thermal stabilities were firmly established by the ab initio molecular dynamics simulations. As most of them are predicted for the first time, their various spectra were simulated for experimental characterization. Furthermore, we demonstrate that these five‐membered cyclic anions can be employed as η5‐ligand to construct novel all‐inorganic metallocenes, which may serve as the building blocks of low‐dimensional nanomaterials.

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TWO CARRIER PHOTOCONDUCTIVITY PROCESSES IN SILICON p-i-n STRUCTURES

Cited by 16 publications

References 4 publications

Bond order and valence indices: A personal account

Bond order and valence indices: A personal account

Comparison of a posteriori and a priori BSSE correction schemes for SCF intermolecular energies

Pentapnictogen heterocyclic monoanions: Structure, stability, and aromaticity

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