A new theoretical model for hexagonal ice, Ih(d), from first principles investigations
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2020
Authors
Jovanović, DušicaZagorac, Dejan
Schön, Johann Christian
Milovanović, Branislav
Zagorac, Jelena B.
Article (Published version)
,
© 2020 Walter de Gruyter GmbH, Berlin/Boston 2020
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Due to their great importance in science, technology, and the life sciences, water and ice have been extensively investigated over many years. In particular, hexagonal ice Ih has been of great interest since it is the most common form of ice, and several modifications, Ih(a), Ih(b) and Ih(c) are known, whose structural details are still under discussion. In this study, we present an alternative theoretical model, called Ih(d), for the hexagonal ice modification in space group P 6 3 / mmc (no. 194), based on first-principles calculations that have been performed using DFT-LDA, GGA-PBE, and hybrid B3LYP and PBE0 functionals.
Keywords:
ab initio / DFT / hexagonal ice / ice IhSource:
Zeitschrift fur Naturforschung. Section B: Journal of Chemical Sciences, 2020, 75, 1-2, 125-128Funding / 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: 10.1515/znb-2019-0164
ISSN: 0932-0776
WoS: 000513013100016
Scopus: 2-s2.0-85076304958
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VinčaTY - JOUR AU - Jovanović, Dušica AU - Zagorac, Dejan AU - Schön, Johann Christian AU - Milovanović, Branislav AU - Zagorac, Jelena B. PY - 2020 UR - https://vinar.vin.bg.ac.rs/handle/123456789/8674 AB - Due to their great importance in science, technology, and the life sciences, water and ice have been extensively investigated over many years. In particular, hexagonal ice Ih has been of great interest since it is the most common form of ice, and several modifications, Ih(a), Ih(b) and Ih(c) are known, whose structural details are still under discussion. In this study, we present an alternative theoretical model, called Ih(d), for the hexagonal ice modification in space group P 6 3 / mmc (no. 194), based on first-principles calculations that have been performed using DFT-LDA, GGA-PBE, and hybrid B3LYP and PBE0 functionals. T2 - Zeitschrift fur Naturforschung. Section B: Journal of Chemical Sciences T1 - A new theoretical model for hexagonal ice, Ih(d), from first principles investigations VL - 75 IS - 1-2 SP - 125 EP - 128 DO - 10.1515/znb-2019-0164 ER -
@article{ author = "Jovanović, Dušica and Zagorac, Dejan and Schön, Johann Christian and Milovanović, Branislav and Zagorac, Jelena B.", year = "2020", abstract = "Due to their great importance in science, technology, and the life sciences, water and ice have been extensively investigated over many years. In particular, hexagonal ice Ih has been of great interest since it is the most common form of ice, and several modifications, Ih(a), Ih(b) and Ih(c) are known, whose structural details are still under discussion. In this study, we present an alternative theoretical model, called Ih(d), for the hexagonal ice modification in space group P 6 3 / mmc (no. 194), based on first-principles calculations that have been performed using DFT-LDA, GGA-PBE, and hybrid B3LYP and PBE0 functionals.", journal = "Zeitschrift fur Naturforschung. Section B: Journal of Chemical Sciences", title = "A new theoretical model for hexagonal ice, Ih(d), from first principles investigations", volume = "75", number = "1-2", pages = "125-128", doi = "10.1515/znb-2019-0164" }
Jovanović, D., Zagorac, D., Schön, J. C., Milovanović, B.,& Zagorac, J. B.. (2020). A new theoretical model for hexagonal ice, Ih(d), from first principles investigations. in Zeitschrift fur Naturforschung. Section B: Journal of Chemical Sciences, 75(1-2), 125-128. https://doi.org/10.1515/znb-2019-0164
Jovanović D, Zagorac D, Schön JC, Milovanović B, Zagorac JB. A new theoretical model for hexagonal ice, Ih(d), from first principles investigations. in Zeitschrift fur Naturforschung. Section B: Journal of Chemical Sciences. 2020;75(1-2):125-128. doi:10.1515/znb-2019-0164 .
Jovanović, Dušica, Zagorac, Dejan, Schön, Johann Christian, Milovanović, Branislav, Zagorac, Jelena B., "A new theoretical model for hexagonal ice, Ih(d), from first principles investigations" in Zeitschrift fur Naturforschung. Section B: Journal of Chemical Sciences, 75, no. 1-2 (2020):125-128, https://doi.org/10.1515/znb-2019-0164 . .