Bonding mechanism of some simple ionic systems: Bader topological analysis of some alkali halides and hydrides revisited
Authorized Users Only
2018
Authors
Paskaš Mamula, BojanaKuzmanović, Bojana
Medić-Ilić, Mirjana
Ivanović, Nenad
Novaković, Nikola
Article (Published version)
,
© 2018 Elsevier B.V.
Metadata
Show full item recordAbstract
The ability of Bader's charge density topology analysis to explain various material properties has been examined for simple ionic systems of alkali halides and alkali hydrides. It was established that despite the fact that most of them share the same rock salt crystal structure phase, some of them belong to different topological classes. This fact was used to explain various experimentally observed properties of these materials, and to discuss their deviations from expected trends. Some phase transitions observed in these systems, and their possible relation to changes in the charge density topology have been also investigated from the same point of view. Reasons for anion-anion bond formation in some of them and its features are discussed, as well.
Keywords:
computer simulations / electronic properties / metal hydrides / phase transitionsSource:
Physica B: Condensed Matter, 2018, 545, 146-151Funding / projects:
- Synthesis, processing and characterization of nanostructured materials for application in the field of energy, mechanical engineering, environmental protection and biomedicine (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45012)
DOI: 10.1016/j.physb.2018.06.008
ISSN: 0921-4526; 1873-2135
WoS: 000449621100023
Scopus: 2-s2.0-85048384753
URI
https://linkinghub.elsevier.com/retrieve/pii/S0921452618304009https://vinar.vin.bg.ac.rs/handle/123456789/7718
Collections
Institution/Community
VinčaTY - JOUR AU - Paskaš Mamula, Bojana AU - Kuzmanović, Bojana AU - Medić-Ilić, Mirjana AU - Ivanović, Nenad AU - Novaković, Nikola PY - 2018 UR - https://linkinghub.elsevier.com/retrieve/pii/S0921452618304009 UR - https://vinar.vin.bg.ac.rs/handle/123456789/7718 AB - The ability of Bader's charge density topology analysis to explain various material properties has been examined for simple ionic systems of alkali halides and alkali hydrides. It was established that despite the fact that most of them share the same rock salt crystal structure phase, some of them belong to different topological classes. This fact was used to explain various experimentally observed properties of these materials, and to discuss their deviations from expected trends. Some phase transitions observed in these systems, and their possible relation to changes in the charge density topology have been also investigated from the same point of view. Reasons for anion-anion bond formation in some of them and its features are discussed, as well. T2 - Physica B: Condensed Matter T1 - Bonding mechanism of some simple ionic systems: Bader topological analysis of some alkali halides and hydrides revisited VL - 545 SP - 146 EP - 151 DO - 10.1016/j.physb.2018.06.008 ER -
@article{ author = "Paskaš Mamula, Bojana and Kuzmanović, Bojana and Medić-Ilić, Mirjana and Ivanović, Nenad and Novaković, Nikola", year = "2018", abstract = "The ability of Bader's charge density topology analysis to explain various material properties has been examined for simple ionic systems of alkali halides and alkali hydrides. It was established that despite the fact that most of them share the same rock salt crystal structure phase, some of them belong to different topological classes. This fact was used to explain various experimentally observed properties of these materials, and to discuss their deviations from expected trends. Some phase transitions observed in these systems, and their possible relation to changes in the charge density topology have been also investigated from the same point of view. Reasons for anion-anion bond formation in some of them and its features are discussed, as well.", journal = "Physica B: Condensed Matter", title = "Bonding mechanism of some simple ionic systems: Bader topological analysis of some alkali halides and hydrides revisited", volume = "545", pages = "146-151", doi = "10.1016/j.physb.2018.06.008" }
Paskaš Mamula, B., Kuzmanović, B., Medić-Ilić, M., Ivanović, N.,& Novaković, N.. (2018). Bonding mechanism of some simple ionic systems: Bader topological analysis of some alkali halides and hydrides revisited. in Physica B: Condensed Matter, 545, 146-151. https://doi.org/10.1016/j.physb.2018.06.008
Paskaš Mamula B, Kuzmanović B, Medić-Ilić M, Ivanović N, Novaković N. Bonding mechanism of some simple ionic systems: Bader topological analysis of some alkali halides and hydrides revisited. in Physica B: Condensed Matter. 2018;545:146-151. doi:10.1016/j.physb.2018.06.008 .
Paskaš Mamula, Bojana, Kuzmanović, Bojana, Medić-Ilić, Mirjana, Ivanović, Nenad, Novaković, Nikola, "Bonding mechanism of some simple ionic systems: Bader topological analysis of some alkali halides and hydrides revisited" in Physica B: Condensed Matter, 545 (2018):146-151, https://doi.org/10.1016/j.physb.2018.06.008 . .