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The Computational Study on (E)-3-(2-Chlorostyryl)-5,5-Dimethylcyclohex-2-Enone

100%

Eryilmaz S., Gül M., Kozak Z., İnkaya E.

Acta Physica Polonica A

2017

vol. 132

issue 3

738-741

A new isophorone derivative, (E)-3-(2-chlorostyryl)-5,5-dimethylcyclohex-2-enone, was synthesized by aldol reactions and characterized by single crystal diffraction method to determine the molecular structure. The computational analysis based on density functional theory with Becke's three-parameter hybrid functional was carried out using Lee, Yang and Parr correlation functional (B3LYP)/6-311++G(d,p), to investigate the structural parameters, the values of dipole moment, the total polarizability, the first-order hyperpolarizability for the non-linear optical behaviour and the thermodynamic parameters at different temperatures of the compound.

Vacancy-Fluorine Clusters in Silicon

80%

Chroneos A., Vovk R., Goulatis I., Nazyrov Z., Pinto Simoes V., Januszczyk M., Latosińska J.

Acta Physica Polonica A

2011

vol. 119

issue 6

774-777

Fluorine (F) doping and the formation of F-vacancy (F_{n}V_{m}) clusters have been extensively studied in silicon (Si) as they can suppress the transient self-interstitial mediated diffusion of boron (B). Recent experimental studies by Bernardi et al. revealed that there is no significant concentration of F_{n}V_{m} clusters (for n ≥ 4, m ≥ 1) in disagreement with a number of density functional theory studies. In the present study we use electronic structure calculations to evaluate the binding energies of F_{n}V_{m} clusters and V_{n} clusters. The significant binding energies of the V _{n} clusters reveals that the concentration of the large F_{n}V_{m} clusters (n ≥4, m ≥1) will be limited compared to the V_{n} clusters or even smaller clusters.

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2 Acta Physica Polonica A

1 2017

1 2011

1 Chroneos A.

1 Eryilmaz S.

1 Goulatis I.

1 Gül M.

1 Januszczyk M.

1 Kozak Z.

1 Latosińska J.

1 Nazyrov Z.

1 Pinto Simoes V.

1 Vovk R.

1 İnkaya E.

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The Computational Study on (E)-3-(2-Chlorostyryl)-5,5-Dimethylcyclohex-2-Enone

Vacancy-Fluorine Clusters in Silicon