A density functional study on some cyclic N10 isomers

Download

18.pdf

Date

2019-4

Author

Türker, Lemi

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

184
views

145
downloads

Polynitrogen compounds, comprising only nitrogen atoms, are rare. They are considered as promising candidates of clean (green) high energy density materials because of their high energy content and their sole decomposition product is N2. Extending the previous work which was on cyclic N8 isomers, in this study some cyclic N10 isomers having 1e4 cycles are considered within the limitations of density functional theory at the levels of B3LYP/6-311þþG(d,p) and B3LYP/cc-PVTZ. Some of the structures, including the monocyclic one, decompose by eliminating certain number of N2 units while some remain intact. All the stable isomers (1e3, 6e8) investigated presently are highly endothermic that they are candidates for clean high energy materials. Certain quantum chemical properties, IR and UV-VIS spectra as well as the specific impulse values for the stable structures are reported.

Subject Keywords

Nitrogen, Polynitrogen, Density functional theory, Isomers

URI

https://hdl.handle.net/11511/51651

Journal

Defence Technology

DOI

https://doi.org/10.1016/j.dt.2018.08.005

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Contemplation on Some Prismatic Polynitrogen Structures - A DFT Treatment Türker, Burhan Lemi (Wiley, 2019-10-14) Polynitrogen compounds, are rare molecules having only nitrogen atoms. In recent years, they have been considered as promising candidates of clean (green) high energy density materials. They possess high energy content and their sole decomposition product is N-2. Presently some prismatic polynitrogen structures (N-6 - N-14) are considered within the limitations of density functional theory at the levels of B3LYP/6-311++G(d,p) and B3LYP/cc-PVTZ. The calculations reveal that they are all highly endothermic bu...
A Combinatorial study on hydrogen separation membranes Pişkin, Fatih; Öztürk, Tayfur; Department of Metallurgical and Materials Engineering (2018) Metallic membranes among the hydrogen separation membranes are quite attractive due to their very high hydrogen selectivity and hydrogen permeability. The efforts in metallic membranes generally concentrate on to identify membrane compositions which have a high hydrogen permeability with a reduced cost. Among the metallic membranes, Pd and Pd alloys, i.e. f.c.c. membranes are quite common as separation membranes. However, the high cost of Pd limits its widespread use in industrial applications. The efforts ...
A joint density functional and classical molecular dynamics study on interface characteristics of graphene and polyetheretherketone Sert, Elif; Toffoli, Hande; Department of Physics (2020-10-9) Graphene is a single layer allotrope of carbon with a honeycomb arrangement of atoms, characterized by excellent mechanical properties such as high tensile strength, high Young’s modulus as well as desirable electrical properties such as high electron mobility. Due to these superior properties, it is considered an important material in numerous technological applications. Among these, graphene-polymer composites have attracted significant interest in the materials research community in recent years. T...
A van der Waals DFT study of chain length dependence of alkanethiol adsorption on Au(111): physisorption vs. chemisorption Mete, Ersen; Yortanli, Merve; Danışman, Mehmet Fatih (2017-06-07) The energetics and structures of physisorbed and chemisorbed alkanethiols on Au(111) have been systematically investigated up to 10 carbon atoms using van der Waals (vdW) corrected density functional theory (DFT) calculations. The role of chain length, tilting angle and coverage on the adsorption characteristics has been examined to elucidate the energetics and plausible transformation mechanisms between lying down and standing up phases. Coverage and size dependent chain-chain electronic interactions count...
A density functional theory investigation of graphene-based materials Sayın, Ceren Sibel; Toffoli, Hande; Department of Physics (2014) Employability of graphene-based materials in various technological applications in order to exploit its exceptional properties is achieved/improved via their interactions with various atoms, molecules, nanostructures and surfaces. In this thesis, the interaction of cyclohexane and derived molecules, carbon nanotubes and metallic surfaces with both pristine and defected graphene structures are investigated using density functional theory.

Citation Formats

L. Türker, “A density functional study on some cyclic N10 isomers,” Defence Technology, pp. 154–161, 2019, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51651.