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

2020 - 20212

Ustawienia

Autorsearch.filters.applied.operator.equals: search.filters.author.Słoma, PiotrTematsearch.filters.applied.operator.equals: search.filters.subject.DFT calculations

Wyniki wyszukiwania

Teraz wyświetlane 1 - 2 z 2
  • 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
    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.