Comparative analysis of different preparation methods of chalcogenide glasses: Molecular dynamics structure simulations

Two different preparation methods (liquid-quenching and evaporation) of chalcogenide glasses have been investigated by molecular dynamics simulations. Our particular aim was to determine how the structural changes occur due to the different preparation methods. We applied a classical empirical three-body potential of selenium to describe the interactions between atoms. Our simulation shows that a significant difference can be observed in the homogeneities

Numerical Methods I.

A jegyzet az ELTE Informatikai Kar 2015. évi Jegyzetpályázatának támogatásával készült

Solutions to Problems of Numerical Methods I.

A jegyzet az ELTE Informatikai Kar 2015. évi Jegyzetpályázatának támogatásával készült

Photo-induced volume changes in selenium. Tight-binding molecular dynamics study

Tight-binding molecular dynamics simulations of photo-excitations in small Se clusters (isolated Se$_8$ ring and helical Se chain) and glassy Se networks (containing 162 atoms) were carried out in order to analyse the photo induced instability inside the amorphous selenium. In the cluster systems after taking an electron from the highest occupied molecular orbital to the lowest unoccupied molecular orbital a bond breaking occurs. In the glassy networks photoinduced volume expansion was observed and at the same time the number of coordination defects changed significantly due to illumination

Syntheses, crystal structures and magnetic properties of complexes based on [Ni(L-L)3]2+ complex cations with dimethylderivatives of 2, 2'-bipyridine and TCNQ

From the aqueous-methanolic systems Ni(NO3)2 – LiTCNQ – 5, 5'-dmbpy and Ni(NO3)2 – LiTCNQ – 4, 4'-dmbpy three novel complexes [Ni(5, 5'-dmbpy)3](TCNQ)2 (1), [Ni(4, 4'-dmbpy)3](TCNQ)2 (2) and [Ni(4, 4'-dmbpy)3]2(TCNQ-TCNQ)(TCNQ)2·0.60H2O (3), were isolated in single crystal form. The new compounds were identified using chemical analyses and IR spectroscopy. Single crystal studies of all samples corroborated their compositions and have shown that their ionic structures contain the complex cations [Ni(5, 5'-dmbpy)]2+ (1) or [Ni(4, 4'-dmbpy)]2+ (2 and 3). The anionic parts of the respective crystal structures 1–3 are formed by TCNQ·- anion-radicals and in 3 also by a s-dimerized dianion (TCNQ-TCNQ)2- with a C-C distance of 1.663(5) Å. The supramolecular structures are governed by weak hydrogen bonding interactions. The variable-temperature (2–300 K) magnetic studies of 1 and 3 confirmed the presence of magnetically active Ni(II) atoms with S = 1 and TCNQ·- anion-radicals with S = 1/2 while the (TCNQ-TCNQ)2- dianion is magnetically silent. The magnetic behavior was described by a complex magnetic model assuming strong antiferromagnetic interactions between some TCNQ·- anion-radicals