Рубрики:
INITIO MOLECULAR-DYNAMICS
TRANSITION
Кл.слова (ненормированные):
porphyrins -- sandwich complexes -- electron structure -- thermodynamic stability
INITIO MOLECULAR-DYNAMICS
TRANSITION
Кл.слова (ненормированные):
porphyrins -- sandwich complexes -- electron structure -- thermodynamic stability
Аннотация: The thermodynamic stability of different conformers of the polymeric sandwich structures of metalloporphyrins (MeP) is studied by means of quantum chemistry. The possibility of forming stable layered BaP, SrP, ScP, YP, and ZrP structures with shielded and retarded conformation is demonstrated. Shielded conformers are preferable in the case of SrP, BaP, and ScP complexes, while retarded conformers are most advantageous for YP and ZrP complexes. Based on the results from calculating the electron structure of the investigated compounds, we find that SrP and BaP are semiconductors and ScP, YP, and ZrP are electrical conductors.
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Держатели документа:
[Kuzubov, A. A.
Krasnov, P. O.
Ignatova, N. Yu.
Fedorov, A. S.
Tomilin, F. N.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Kuzubov, A. A.
Krasnov, P. O.
Tomilin, F. N.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Kuzubov, A. A.
Krasnov, P. O.
Fedorov, A. S.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia
Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Krasnov, P. O.; Краснов, Павел Олегович; Ignatova, N. Y.; Fedorov, A. S.; Федоров, Александр Семенович; Tomilin, F. N.; Томилин, Феликс Николаевич