Density functional studies on the adsorption and decomposition of SO2 on Cu(100)

2001 ◽  
Vol 115 (1) ◽  
pp. 454-465 ◽  
Author(s):  
José A. Rodriguez ◽  
Josep M. Ricart ◽  
Anna Clotet ◽  
Francesc Illas
Keyword(s):  
Density Functional ◽  
Functional Studies

scholarly journals Density functional studies of the dipole polarizabilities of the linear polyacenes benzene through nonacene

2005 ◽  
Vol 3 (2) ◽  
pp. 361-369 ◽  
Author(s):  
Alan Hinchliffe ◽  
Beatrice Nikolaidi ◽  
Humberto Soscún Machado
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Correlation Coefficients ◽  
Statistical Correlation ◽  
Tensor Component ◽  
Dipole Polarizability ◽  
Functional Studies ◽  
Absolute Agreement ◽  
Different Levels ◽  
Dipole Polarizabilities

AbstractWe report Ab Initio studies of the electric dipole polarizability of the linear polyacene series benzene through nonacene. A number of Ab Initio studies were done at different levels of theory for benzene, with all remaining Ab Initio calculations being at the B3LYP/6-311G(2d, 1p)//B3LYP/6-311+G(2d, 1p) level of theory. We find that the NN tensor component shows a constant increment of 20 atomic units per ring. AM1 and QSAR-quality empirical calculations show poor absolute agreement with the Ab Initio results but given excellent statistical correlation coefficients with the Ab Initio values. This implies that the results of such cheaper calculations can be suitably scaled for predictive purposes.

scholarly journals Computational Modelling of Structural, Electronic, Optical and Vibrational Properties of PVK/C60 Nanoheterostructure Interfaces

2020 ◽  
Vol 11 (3) ◽  
pp. 10864-10884
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Computational Modelling ◽  
Phonon Modes ◽  
Functional Studies ◽  
Density Functional Perturbation Theory ◽  
Structural Differences ◽  
Dynamical Lattice ◽  
Quantum Espresso ◽  
Stacking Patterns

In this work, we present first-principles density functional studies of the dynamical properties of three nanoheterostructure interfaces of poly(9-vinylcarbazole)/fullerene (PVK/C60): PVK/C60(α), PVK/C60(β), and PVK/C60(γ). Linear response within density functional perturbation theory (DFPT), as implemented in the Quantum Espresso code, has been employed to explore the nature of permittivity, Born effective charges, polarizabilities, and vibrational frequency modes. The vibrational frequencies for the three nanoheterostructure interfaces were computed and their modes assigned. The phonon modes were also classified, and we showed that some important frequency modes are associated with C-C, CH2, and C−N stretching modes, among others. In addition, computed values of polarizability and permittivity for the nanoheterostructures were seen to have comparable values to that of literature for conjugated polymers. Conspicuous differing characteristics were noticed in the computed infrared and Raman absorption spectra for the three nanoheterostructures, which was due to the structural differences arising from their different stacking patterns. It is noted that the presence of the nitrogen atom plays a significant role in determining their dynamical lattice properties. The permittivity and polarizability tensors of PVK/C60(α), PVK/C60(β), and PVK/C60(γ) nanoheterostructures were found to be strongly anisotropic.

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