Scientific Bulletin. Physics.

Stały URI zbioruhttp://hdl.handle.net/11652/2752

W czasopiśmie Scientific Bulletin. Physics publikowane są artykuły pracowników i studentów Instytutu Fizyki PŁ, pracowników Centrum Nauczania Matematyki i Fizyki PŁ oraz pracowników innych uczelni, dotyczące najnowszych badań we wszystkich dziedzinach fizyki. Ukazuje się jeden zeszyt rocznie. Czasopismo wydawane jest w języku angielskim. Wszystkie prace są recenzowane. Czasopismo jest indeksowane w bazie BazTech.



The Scientific Bulletin. Physics journal publishes articles of employees and students of the Institute of Physics, Technical University of Lodz, employees of the Center for Teaching Mathematics and Physics, and employees of other universities, regarding the latest research in all areas of physics. One issue is published every year. The journal is published in English. All works are reviewed. The journal is indexed in the BazTech database.



Strona wydawcy : https://wydawnictwo.p.lodz.pl

Strona czasopisma : https://eczasopisma.p.lodz.pl/PHYSICS

DOI : 10.34658/physics



Przeglądaj

Filtry

2018 - 201922020 - 20213

Ustawienia

Autorsearch.filters.applied.operator.equals: search.filters.author.Kuliński, JanuszTematsearch.filters.applied.operator.equals: search.filters.subject.DFT calculations

Wyniki wyszukiwania

Teraz wyświetlane 1 - 5 z 5
  • Pozycja
    Intermolecular interactions for two chosen anthracene derivatives
    (Wydawnictwo Politechniki Łódzkiej, 2021) Kania, Sylwester; Kuliński, Janusz; Kościelniak-Mucha, Barbara; Słoma, Piotr; Wojciechowski, Krzysztof
    The nature of intermolecular interactions for anthrone and anthraquinone differs due to the symmetry of substitution of the central benzene ring, i.e. anthrone substituted with only one keto group and anthraquinone substituted with two keto groups. In order to interpret the interactions among the molecules, the interaction energies between molecules in crystals were calculated using DFT B3LYP calculations. The results reveal the consistency between calculated “lattice energies” and theirs terms and thermodynamical properties as density, boiling point and melting point of examined compounds.
  • Pozycja
    Electrical and thermal properties of anthrone
    (Wydawnictwo Politechniki Łódzkiej, 2020) Kania, Sylwester; Kuliński, Janusz; Sikorski, Dominik
    Quantum-chemical density functional theorem (DFT) calculations indicate that the value of the reorganization energy indicates the possibility of efficient hole capture by the anthrone molecule during transport process of charge carriers. Differential scanning calorimetry (DSC) studies indicate the temperature stability of anthrone molecules above the melting point up to 164°C. The glass transition is determined at 153.7 °C and melting point at 157.05 °C.
  • Pozycja
    A DFT study of reorganization energy of some chosen carbazole derivatives
    (Wydawnictwo Politechniki Łódzkiej, 2020) Kania, Sylwester; Kościelniak-Mucha, Barbara; Kuliński, Janusz; Słoma, Piotr; Wojciechowski, Krzysztof
    Strong efforts toward finding an organic semiconductor with a molecule characterized by a low charge transfer energy applying quantum-chemical calculations are undertaken. Density Functional Theory (DFT) calculations made for carbazole (Cz) and three isomers of benzocarbazole, benzo (a) carbazole (BaCz), benzo (b) carbazole (BbCz) and benzo (c) carbazole (BcCz) proves the possibility of lacking the growth of reorganization energy despite the molecule dimentions enlargement. Benzo(b)carbazole molecules with high longitudinal dimension of the rigid skeleton d = 9,05 Å posses the low value of reorganization energy for both hole and electron transport of 0,18 eV and 0,11 eV, respectively. We suggest that the reduction of reorganization energy may be related to the diminishing of intramolecular hydrogen interactions.
  • Pozycja
    Electrical and thermal properties of anthraquinone layers
    (Lodz University of Technology Press, 2019) Kania, Sylwester; Kuliński, Janusz; Sikorski, Dominik
    Quantum-chemical calculations indicate that the bond lengths in the anthraquinone anthracene backbone are shorter than the corresponding bonds in unsubstituted anthracene. The shape of the frontier molecular orbitals (FMO) indicates the possibility of more efficient electron capture by the anthraquinone molecule than by the anthracene molecule while maintaining stability in the conditions prevailing in electrochemical cells. Differential scanning calorimetry (DSC) studies indicate the temperature stability of anthraquinone above the melting point up to 300C. The glass transition is determined at about 100°C.
  • Pozycja
    The origin of the interaction responsible for the difference of hole mobility of thwo derivatives of anthracene
    (Wydawnictwo Politechniki Łódzkiej, 2018) Kania, Sylwester; Kuliński, Janusz; Sikorski, Dominik
    Hole mobility of the layers built from two anthracene derivatives differing in the substitution of the central benzene ring, i.e. anthrone substituted with only one keto group and anthraquinone substituted with two keto groups differs by one order of magnitude despite the fact that both have almost identical crystal structure. We ascribe this difference to existence of an additional intermolecular interaction arising in the layer of anthrone.