Study of the influence of n and h atom content in carbon material on the stability of the chemical structure using quantum-chemical calculations MNDO

Nguen Khond V-et; A.V. Kostikova; V.V. Kozlov; Nguen Kuang Tkhion

Study of the influence of n and h atom content in carbon material on the stability of the chemical structure using quantum-chemical calculations MNDO

Nguen Khond V-et¹, A.V. Kostikova², V.V. Kozlov³, Nguen Kuang Tkhion⁴

research article Pages: 44-48

^1,2 Post-graduate Student, Nita MISIS
³ Dr.Sc. (Eng.), Associate Professor, Nita MISIS
⁴ Dr.Sc. (Eng.), Senior Research Scientist, СС RAS

Keywords: polyacrylonitrile quantum-chemical carbon nanocrystalline

Abstract

During the infrared heating polyacrylonitrile (PAN) there are chemical and structural transformations when the intensity of the infrared is high enough to generate carbon material . The types of hybridization sp1, sp2 and sp3 carbon atoms and the presence of N atoms in PAN-based perspective yield the new physical and chemical properties which can be used in electronic devices, electrical conductivity, and optoelectronic properties, density, adsorption, the work function of the electrons, the electromagnetic absorption catalytic and sensory properties) [1-4].

The purpose of our work is to study the influence of the content of N and H atoms in the carbon material on the stability of the chemical structure under the infrared heating condition.

How to cite

Вьет Н.Х., Костикова А.В., Козлов В.В., Тхыон Н.К. Исследование влияния содержания атомов N и H в углеродном материале на стабильность химической структуры с помощью квантово-химического расчета MNDO // Наукоемкие технологии. 2013. № 10. С. 44–48.

References

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Kozhitov L.V., Kostikova A.V., Kozlov V.V. Perspektivny'e metallouglerodny'e nanokompozity' i uglerodny'j nanokristallicheskij material, poluchenny'j pri IK-nagreve polimerov // «Ximiya tverdogo tela: nanomaterialy', nanotexnologii». Materialy' XI Mezhdunar. nauch. konf. (g. Stavropol'). Stavropol': FGBOU VPO SevKavGTU. 2012. S. 31-47.
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Kozlov V.V., Karpacheva G.P., Petrov V.S., Lazovskaya E.V., Pavlov S.A. O ximicheskix prevrashheniyax poliakrilonitrila pri termicheskoj obrabotke v vakuume i atmosfere ammiaka // Izvestiya vuzov. Materialy' e'lektronnoj texniki. 2004. № 4. C. 45.
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Dewar M.J.S., Thiel W. Ground states of molecules // Theoret. Chim. Acta. 1977. V. 46. P. 89.
Setnescu R., Jipa S., Setnescu T., Kappel W., Kobayashi S., Osawa Z. Structural Changes of Polyacrylonitrile Film by Catalytic Effects of Nickel Particles under Carbonization Process // Carbon. 1999. V. 37. № 1. P. 1.
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[1] Kozhitov L.V., Kosushkin V.G., Krapuxin V.V., Parxomenko Ju.N. Texnologiya materialov mikro- i nanoe'lektroniki. M.: MISiS. 2007. 544 s.

[2] Kozhitov L.V., Kostikova A.V., Kozlov V.V. Perspektivny'e metallouglerodny'e nanokompozity' i uglerodny'j nanokristallicheskij material, poluchenny'j pri IK-nagreve polimerov // «Ximiya tverdogo tela: nanomaterialy', nanotexnologii». Materialy' XI Mezhdunar. nauch. konf. (g. Stavropol'). Stavropol': FGBOU VPO SevKavGTU. 2012. S. 31-47.

[3] Kozlov V.V., Korolev Ju.M., Karpacheva G.P. Fullerensoderzhashhie polimery' // Vy'sokomolekulyarny'e soedineniya. 1999. T. 41. № 5. S. 836.

[4] Kozlov V.V., Karpacheva G.P., Petrov V.S., Lazovskaya E.V., Pavlov S.A. O ximicheskix prevrashheniyax poliakrilonitrila pri termicheskoj obrabotke v vakuume i atmosfere ammiaka // Izvestiya vuzov. Materialy' e'lektronnoj texniki. 2004. № 4. C. 45.

[5] Litinskij A.O., Lebedev N.G., Zaporoczkova I.V. Model' IV-KCK v MNDO-raschetax mezh-molekulyarny'x vzaimo-dejstvij v geterogenny'x sistemax // Izdatel'stvo zhurnal fizicheskoj ximii. 1995. T. 69. № 1. S. 215.

[6] Dewar M.J.S., Thiel W. The MNDO method. Approximation ands parameter // J. Amer. Chem. Soc. 1977. V. 99. P. 4899.

[7] Dewar M.J.S., Thiel W. Ground states of molecules // Theoret. Chim. Acta. 1977. V. 46. P. 89.

[8] Setnescu R., Jipa S., Setnescu T., Kappel W., Kobayashi S., Osawa Z. Structural Changes of Polyacrylonitrile Film by Catalytic Effects of Nickel Particles under Carbonization Process // Carbon. 1999. V. 37. № 1. P. 1.

[9] E'varestov R.A. Kvantovoximicheskie metody' v teorii tverdogo tela // L.: LGU. 1982.