The Structure and Content Peculiarities of Carbon Material Obtained under the Polyacrylonitrile Infra-red Heating

Authors	L.V. Kozhitov¹ , N.Ch. V’et¹, V.V. Kozlov², S.G. Emelyanov³
Affiliations	¹ National University of Science and Technology MISiS, 4, Leninskii Pr., 119049 Moscow, Russia ² Institute of Petrochemical Synthesis RAS, 29, Leninskii Pr., 117912 Moscow, Russia ³ Southwest State University, 94, 50 Let Oktyabrya Str., 305040 Kursk, Russia
Е-mail	kozitov@misis.ru
Issue	Volume 5, Year 2013, Number 4
Dates	Received 26 October 2013; revised manuscript received 05 November 2013; published online 10 December 2013
Citation	L.V. Kozhitov, N.Ch. V’et, V.V. Kozlov, S.G. Emelyanov, J. Nano- Electron. Phys. 5 No 4, 04020 (2013)
DOI
PACS Number(s)	61.48.De, 81. – b
Keywords	Polyacrylonitrile (3) , Simulation (35) , Structure (105) , Heating (7) , Nitrogen (6) , Carbon (56) , Nanocomposite (27) .
Annotation	It is first determined by the semiempirical quantum chemical model MNDO for a carbon material (CM) structure based on polyacrylonitrile (PAN) heat-treated that the increase of a content N from 14 to 18 atoms in CM monolayers C46N14H10, C44N16H12, and C42N18H14 and a content H from 12 to 22 atoms in CM monolayers C44N16H12 and C44N16H22 leads to the decrease of the binding energy (EB) from 7.40; 7.12 to 6.88 and 6.25 eV, respectively; and to the increase of the differences between the maximum and minimum bond lengths (∆l), between the maximum and minimum valence angles (∆Θ), and between the maximum and minimum local charges (∆q) from 0.176 Å; 12.0°, and 0.487 to 0.238 Å; 20.8°, and 0.613, respectively, and promotes the CM structure curvature. Quantum chemical simulation results are confirmed by the element analysis of CM samples and a nanocomposite FeNi3 / C. As the IR heating temperature is increased from 30 to 500 °С, concenrations N (СN) and H (СH) in the CM and nanocomposite FeNi3 / C are decreased from 27 to 18 and 10 wt % and from 6 to 1 and 0.5 wt %, respectively.
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