Computer simulation study of solid C-60 doped by hydrogen cyanide molecules

• Autorzy: Pałucha S. , Brol P. , Gburski Z.
• Konferencja: E-MRS 2004 Fall Meeting Warsaw, Poland , 6-10 September,2004
• Języki publikacji: EN

Abstrakty

EN

Using the spherically averaged Girifalco potential model of interacting C-60 fullerenes, the relaxation processes of hydrogen cyanide molecules embedded in a fullerene host has been simulated by the molecular dynamics method. The dynamics of molecules in the system has been studied by inspecting the calculated dipolar absorption spectrum and Arrheniu-like plot. Moreover, the translational and rotational correlation functions of HCN in fullerene environments have been calculated. Comparison with the bulk HCN systems at several temperatures was made.

Słowa kluczowe

EN

molecular dynamics; hydrogen cyanide; doped fullerene; dielectric relaxation

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2005
• Tom: Vol. 23, No. 2
• Strony: 491--499
• Opis fizyczny: Bibliogr. 13 poz.

Twórcy

autor

Pałucha S.

• Department of Electrotechnology, Division of Computer Methods, Silesian University of Technology, Katowice, Poland
• Institute of Physics, University of Silesia, Katowice, Poland

autor

Brol P.

• Department of Electrotechnology, Division of Computer Methods, Silesian University of Technology, Katowice, Poland

autor

Gburski Z.

• Department of Electrotechnology, Division of Computer Methods, Silesian University of Technology, Katowice, Poland

Bibliografia

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