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Density Functional Theory Studies on Ir Spectra of the Triphenylene Derivatives. A Scaled Quantum Mechanical Force Field Approach

100%

Merkel K., Kocot A., Wrzalik R., Orgasińska B.

Acta Physica Polonica A

2000

vol. 98

issue 5

525-531

Density functional theory, B3-LYP with the 6-31G^{*} basis set was applied to study the structures and vibrational infrared spectra of triphenylene and the hexasubstituted triphenylene derivatives. The calculated force fields were scaled using the scaled quantum mechanical force field method. The predicted vibrational frequencies were compared with the experimental IR spectra (500-4000cm^{-1}). The spectra were interpreted and vibrational assignments were reported. This study shows that the scaled density functional force field approach enables, through the transferability of scale factors, good interpretation of vibrational spectra of large molecules.

Experimental and Theoretical Spectroscopic Studies on Selected Igepals

88%

Pasterna G., Kupka T., Wrzalik R., Pasterny K., Blicharski J. S.

Acta Physica Polonica A

2000

vol. 98

issue 5

651-654

Several nonionic igepals characterized by the formula (C_{m}H_{2m+1})-C_{6}H_{4} (OCH_{2}CH_{2})_{n}OH were investigated by high resolution NMR and IR spectroscopy. Gauge invariant atomic orbital density functional theory NMR calculations on model molecules in the gas phase additionally supported the assignment of experimental carbon signals. Different orientations of individual sub-units of an aliphatic chain relative to external magnetic field and trans-gauche transitions were assumed to explain complex patterns of carbon spectra in the aliphatic region of igepals with linear alkyl chain.

Quantum Effects in Electrical Conductivity and Photoconductivity of Single SbSI Nanowire

76%

Mistewicz K., Nowak M., Wrzalik R., Jesionek M., Szperlich P., Paszkiewicz R., Guiseppi-Elie A.

Acta Physica Polonica A

2013

vol. 124

issue 5

827-829

For the first time current quantization is reported for antimony sulfoiodide (SbSI) nanowires. It has been registered in current responses on electric field switching as well as on illumination on and off. Current steps determined in all experiments have been equal to each other within the experimental error. It has been explained by the quantized change of free carrier concentration in nanowire. Lateral dimensions of SbSI nanowires estimated from quantum steps are comparable with geometrical data reported for the same technology of material preparation.

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3 Acta Physica Polonica A

1 2013

2 2000

3 Wrzalik R.

1 Blicharski J. S.

1 Guiseppi-Elie A.

1 Jesionek M.

1 Kocot A.

1 Kupka T.

1 Merkel K.

1 Mistewicz K.

1 Nowak M.

1 Orgasińska B.

1 Pasterna G.

1 Pasterny K.

1 Paszkiewicz R.

1 Szperlich P.

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Density Functional Theory Studies on Ir Spectra of the Triphenylene Derivatives. A Scaled Quantum Mechanical Force Field Approach

Experimental and Theoretical Spectroscopic Studies on Selected Igepals

Quantum Effects in Electrical Conductivity and Photoconductivity of Single SbSI Nanowire