Temat: 31.15.ae - Prolib Integro

Skocz do pozycji: 1.

Tytuł:: Use of Guseinovs One-Center Expansion Formulae and Löwdin α Radial Function in Calculation of Two-Center Overlap Integrals over Slater Type Orbitals with Noninteger Principal Quantum Numbers
Autorzy:: Mamedov, B.
Çopuroğlu, E.
Tematy:: 31.15.-p
31.15.ae; Pokaż więcej
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Powiązania:: https://bibliotekanauki.pl/articles/1505335.pdf Link otwiera się w nowym oknie
Opis:: An efficient calculation algorithm is presented for two-center overlap integrals over noninteger n* Slater type orbitals in molecular coordinate system based on the use of Guseinov's one-center expansion formulae and Löwdin α radial function. These integrals are expressed in terms of overlap integrals of integer n Slater type orbitals. The analytical formulae offer the advantage of direct and efficient calculation of the two-center overlap integrals over noninteger n* Slater type orbitals without the use of numerical methods. Several numerical results obtained are presented to demonstrate the improvements in convergence rates.
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 2.

Tytuł:: Natural Bond Orbital (NBO) Population Analysis of 1-Azanapthalene-8-ol
Autorzy:: Gangadharan, Rubarani
Sampath Krishnan, S.
Tematy:: 33.20.Tp
31.15.Ae
31.15.Ar
31.15.Ew; Pokaż więcej
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Powiązania:: https://bibliotekanauki.pl/articles/1205799.pdf Link otwiera się w nowym oknie
Opis:: The molecular structure of 1-azanapthalene-8-ol was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital analysis. The electron density based local reactivity descriptors such as the Fukui functions were calculated. The dipole moment (μ) and polarizability (α), anisotropy polarizability (Δ α) and first order hyperpolarizability $(β_\text{tot})$ of the molecule have been reported.
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 3.

Tytuł:: Structural and Spectral Properties of 1,2-dihydroxy-9,10-anthraquinone Dye Sensitizer for Solar Cell Applications
Autorzy:: Ranjitha, S.
Aroulmoji, V.
Mohr, T.
Anbarasan, P.
Rajarajan, G.
Tematy:: 88.40.H-
31.10.+Z
71.15.Mb
31.15.ae; Pokaż więcej
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Powiązania:: https://bibliotekanauki.pl/articles/1205296.pdf Link otwiera się w nowym oknie
Opis:: The geometries, electronic structures, polarizabilities, and hyperpolarizabilities of natural dye sensitizer alizarin from madder fruit was studied based on density functional theory using the hybrid functional B3LYP. Features of the electronic absorption spectra in the visible and near-UV regions were assigned based on time-dependent density function theory calculations. The calculated results suggest three excited states with the lowest excited energies in 1,2-dihydroxy-9,10-anthraquinone and it was due to photoinduced electron transfer processes. The interfacial electron transfer between semiconductor $TiO_2$ electrode and dye sensitizer 1,2-dihydroxy-9,10-anthraquinone is due to an electron injection process from excited dye to the semiconductor conduction band. The importance of hydroxyl group in geometries, electronic structures and spectral properties were reported.
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 4.

Tytuł:: Calculations of Molecular Structures and Processes Important for Hydrogen Behaviour in the Li-Amide/Imide System
Autorzy:: Ivanović, N.
Radisavljević, I.
Novaković, N.
Manasijević, M.
Colognesi, D.
Tematy:: 31.15.ae
33.15.Dj
33.15.Mt
88.30.rd
71.20.Ps; Pokaż więcej
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Powiązania:: https://bibliotekanauki.pl/articles/1503321.pdf Link otwiera się w nowym oknie
Opis:: Lithium amide $(LiNH_{2})$ and imide $(Li_{2}NH)$ have recently attracted much attention as part of the Li-H-N system suitable for hydrogen (H) storage applications. However, the ground-state imide structure is still unknown with at least six candidate structures, with ground state energies all very close to one another. In order to discover possible pathways for the imide-amide-imide transformations during the hydrogen absorption/desorption cycles, we have examined the molecular structures involved (along with their changes during these processes) using ab-initio calculations based on the linear combination of atomic orbitals (LCAO). In addition, the influence of Li substitution by some other elements of interest on the system behaviour was investigated. These analyses were complemented by density functional theory (DFT) calculations of several crystal structures appearing in the processes. In this way a thorough insight into the structures and the processes taking place at atomic level is attained, providing a starting point for understanding these complicated systems, and the mechanisms governing their transformations.
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 5.

Tytuł:: Theoretical Investigation of N-Methyl-N-(4-nitrobenzylidene) pyrazine-2-carbohydrazide: Conformational Study, NBO Analysis, Molecular Structure and NMR Spectra
Autorzy:: Günay, N.
Tamer, Ö.
Kuzalic, D.
Avcı, D.
Atalay, Y.
Tematy:: 31.15.A-
31.15.ae
31.15.E-
33.25.+k
31.50.Bc; Pokaż więcej
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Powiązania:: https://bibliotekanauki.pl/articles/1398702.pdf Link otwiera się w nowym oknie
Opis:: The crystal structure determination of the methylated pyrazine-2-carbohydrazide derivative, namely N-methyl-N'-(4-nitrobenzylidene)pyrazine-2-carbohydrazide were optimized to obtain its molecular geometric structure and electronic structures at the Hartree-Fock and density functional theory levels (B3LYP) with 6-311G(d,p) and 6-311++G(d,p) basis sets, using Gaussian 09W programme. The $\text{}^{1}H$ and $\text{}^{13}C$ nuclear magnetic resonance chemical shifts of the title molecule were calculated by using the gauge independent atomic orbital, continuous set of gauge transformations and individual gauges for atoms in molecules methods and were also compared with experimental values. The electronic properties high occupied and low unoccupied molecular orbitals energies were calculated and analyzed. Potential energy surface scan, natural population analysis and Mulliken atomic charges were investigated using theoretical calculations. A detailed molecular picture and intermolecular interactions arising from hyperconjugative interactions and charge delocalization of the molecule were analyzed using natural bond orbital analysis.
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 6.

Tytuł:: Ab Initio Study of Functionalized Carbon Nanotubes
Autorzy:: Milowska, K.
Birowska, M.
Majewski, J.
Tematy:: 31.15.ae
31.15.E-
61.46.Fg
61.48.De
73.22.-f
81.07.De; Pokaż więcej
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Powiązania:: https://bibliotekanauki.pl/articles/1791295.pdf Link otwiera się w nowym oknie
Opis:: In the present paper, we study the stability of (9, 0), (10, 0), (11, 0) carbon nanotubes functionalized with simple organic molecules $-CH_{n}$ (for n = 2, 3, 4). Our studies are based on ab initio calculations within the framework of the density functional theory. We determine binding energies of the functionalized carbon nanotubes and the changes in the geometry and electronic structure caused by the functionalization. We observe the characteristic effects such as rehybridization of the bonds induced by fragments attached to carbon nanotubes and pentagon/heptagon (5/7) defects in $-CH_{2}$ functionalized carbon nanotubes. We study also dependence of the binding energies of the functionalized carbon nanotubes on the density of the adsorbed molecules and diameter of the single-wall carbon nanotubes. Our calculations reveal that the $-CH_{2}$ fragments exhibit the strongest cohesion and we determine the critical density of the $-CH_{2}$ fragments which could be adsorbed.
Dostawca treści:: Biblioteka Nauki

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na półce

Skocz do pozycji: 7.

Tytuł:: Electronic and Optical Properties of Heterostructures based on Indium Chalcogenides
Autorzy:: Kharkhalis, L.
Glukhov, K.
Babuka, T.
Tematy:: 31.15.A-
31.15.ae
71.15.Mb
71.20.-b
74.20.Pq
73.21.Cd; Pokaż więcej
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Powiązania:: https://bibliotekanauki.pl/articles/1033780.pdf Link otwiera się w nowym oknie
Opis:: The models of the heterostructures based on the β-InSe, In₄Se₃ and In₄Te₃ crystals were proposed and the first-principles study of their electronic and optical properties were presented. The band spectra, the spatial distributions of the electron density and the absorption coefficients for different polarizations along crystal axes for the heterostructures of the (In₄Se₃)_m/(In₄Te₃)_m and β-InSe/In₄Se₃ type were calculated. The evolution of the changes in both energy spectrum and optical functions of the heterostructures in comparison with the bulk crystals has been analyzed. Our calculations point out the heterostructures stability and good agreement with the experimental investigations of the photosensitivity in the near and middle infrared region.
Dostawca treści:: Biblioteka Nauki

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