TY  - JOUR
AU  - Ivanović, Nenad
AU  - Radisavljević, Ivana
AU  - Novaković, Nikola
AU  - Manasijević, Miodrag
AU  - Colognesi, D.
PY  - 2011
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/6917
AB  - Lithium amide (LiNH(2)) and imide (Li(2)NH) have recently attracted much attention as part of the Li-H-N system suitable for hydrogen (H) storage applications. However, the ground-state imide structure is still unknown with at least six candidate structures, with ground state energies all very close to one another. In order to discover possible pathways for the imide-amide-imide transformations during the hydrogen absorption/desorption cycles, we have examined the molecular structures involved (along with their changes during these processes) using ab-initio calculations based on the linear combination of atomic orbitals (LCAO). In addition, the influence of Li substitution by some other elements of interest on the system behaviour was investigated. These analyses were complemented by density functional theory (DFT) calculations of several crystal structures appearing in the processes. In this way a thorough insight into the structures and the processes taking place at atomic level is attained, providing a starting point for understanding these complicated systems, and the mechanisms governing their transformations.
T2  - Acta Physica Polonica A
T1  - Calculations of Molecular Structures and Processes Important for Hydrogen Behaviour in the Li-Amide/Imide System
VL  - 120
IS  - 2
SP  - 242
EP  - 245
DO  - 10.12693/APhysPolA.120.242
ER  - 

@article{
author = "Ivanović, Nenad and Radisavljević, Ivana and Novaković, Nikola and Manasijević, Miodrag and Colognesi, D.",
year = "2011",
abstract = "Lithium amide (LiNH(2)) and imide (Li(2)NH) have recently attracted much attention as part of the Li-H-N system suitable for hydrogen (H) storage applications. However, the ground-state imide structure is still unknown with at least six candidate structures, with ground state energies all very close to one another. In order to discover possible pathways for the imide-amide-imide transformations during the hydrogen absorption/desorption cycles, we have examined the molecular structures involved (along with their changes during these processes) using ab-initio calculations based on the linear combination of atomic orbitals (LCAO). In addition, the influence of Li substitution by some other elements of interest on the system behaviour was investigated. These analyses were complemented by density functional theory (DFT) calculations of several crystal structures appearing in the processes. In this way a thorough insight into the structures and the processes taking place at atomic level is attained, providing a starting point for understanding these complicated systems, and the mechanisms governing their transformations.",
journal = "Acta Physica Polonica A",
title = "Calculations of Molecular Structures and Processes Important for Hydrogen Behaviour in the Li-Amide/Imide System",
volume = "120",
number = "2",
pages = "242-245",
doi = "10.12693/APhysPolA.120.242"
}

Ivanović, N., Radisavljević, I., Novaković, N., Manasijević, M.,& Colognesi, D.. (2011). Calculations of Molecular Structures and Processes Important for Hydrogen Behaviour in the Li-Amide/Imide System. in Acta Physica Polonica A, 120(2), 242-245.
https://doi.org/10.12693/APhysPolA.120.242

Ivanović N, Radisavljević I, Novaković N, Manasijević M, Colognesi D. Calculations of Molecular Structures and Processes Important for Hydrogen Behaviour in the Li-Amide/Imide System. in Acta Physica Polonica A. 2011;120(2):242-245.
doi:10.12693/APhysPolA.120.242 .

Ivanović, Nenad, Radisavljević, Ivana, Novaković, Nikola, Manasijević, Miodrag, Colognesi, D., "Calculations of Molecular Structures and Processes Important for Hydrogen Behaviour in the Li-Amide/Imide System" in Acta Physica Polonica A, 120, no. 2 (2011):242-245,
https://doi.org/10.12693/APhysPolA.120.242 . .

TY  - JOUR
AU  - Novaković, Nikola
AU  - Radisavljević, Ivana
AU  - Colognesi, D.
AU  - Ostojiic, S.
AU  - Ivanović, Nenad
PY  - 2007
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/3292
AB  - Electronic structure, volume optimization, bulk moduli, elastic constants, and frequencies of the transversal optical vibrations in LiH, NaH, KH, RbH, and CsH are calculated using the full potential augmented plane wave method, extended with local orbitals, and the full potential linearized augmented plane wave method. The obtained results show some common features in the electronic structure of these compounds, but also clear differences, which cannot be explained using simple empirical trends. The differences are particularly prominent in the electronic distributions and interactions in various crystallographic planes. In the light of these findings we have elaborated some selected experimental results and discussed several theoretical approaches frequently used for the description of various alkali hydride properties.
T2  - Journal of Physics: Condensed Matter
T1  - First principle calculations of alkali hydride electronic structures
VL  - 19
IS  - 40
DO  - 10.1088/0953-8984/19/40/406211
ER  - 

@article{
author = "Novaković, Nikola and Radisavljević, Ivana and Colognesi, D. and Ostojiic, S. and Ivanović, Nenad",
year = "2007",
abstract = "Electronic structure, volume optimization, bulk moduli, elastic constants, and frequencies of the transversal optical vibrations in LiH, NaH, KH, RbH, and CsH are calculated using the full potential augmented plane wave method, extended with local orbitals, and the full potential linearized augmented plane wave method. The obtained results show some common features in the electronic structure of these compounds, but also clear differences, which cannot be explained using simple empirical trends. The differences are particularly prominent in the electronic distributions and interactions in various crystallographic planes. In the light of these findings we have elaborated some selected experimental results and discussed several theoretical approaches frequently used for the description of various alkali hydride properties.",
journal = "Journal of Physics: Condensed Matter",
title = "First principle calculations of alkali hydride electronic structures",
volume = "19",
number = "40",
doi = "10.1088/0953-8984/19/40/406211"
}

Novaković, N., Radisavljević, I., Colognesi, D., Ostojiic, S.,& Ivanović, N.. (2007). First principle calculations of alkali hydride electronic structures. in Journal of Physics: Condensed Matter, 19(40).
https://doi.org/10.1088/0953-8984/19/40/406211

Novaković N, Radisavljević I, Colognesi D, Ostojiic S, Ivanović N. First principle calculations of alkali hydride electronic structures. in Journal of Physics: Condensed Matter. 2007;19(40).
doi:10.1088/0953-8984/19/40/406211 .

Novaković, Nikola, Radisavljević, Ivana, Colognesi, D., Ostojiic, S., Ivanović, Nenad, "First principle calculations of alkali hydride electronic structures" in Journal of Physics: Condensed Matter, 19, no. 40 (2007),
https://doi.org/10.1088/0953-8984/19/40/406211 . .