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Shojaee, S., Naderi, F., Yamoula, H., Monajjemi, M.. (1389). Inyestigafion of H2 Adsorption on Grapheme by DFT Methods. , 7(1), 43-48.
S. Shojaee; F. Naderi; H. Yamoula; M. Monajjemi. "Inyestigafion of H2 Adsorption on Grapheme by DFT Methods". , 7, 1, 1389, 43-48.
Shojaee, S., Naderi, F., Yamoula, H., Monajjemi, M.. (1389). 'Inyestigafion of H2 Adsorption on Grapheme by DFT Methods', , 7(1), pp. 43-48.
Shojaee, S., Naderi, F., Yamoula, H., Monajjemi, M.. Inyestigafion of H2 Adsorption on Grapheme by DFT Methods. , 1389; 7(1): 43-48.

Inyestigafion of H2 Adsorption on Grapheme by DFT Methods

Journal of Physical & Theoretical Chemistry
مقاله 8، دوره 7، شماره 1، مرداد 2010، صفحه 43-48  XML اصل مقاله (86 K)
نوع مقاله: Research Paper
نویسندگان
S. Shojaee* ؛ F. Naderi* ؛ H. Yamoula* ؛ M. Monajjemi*
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چکیده
We optimized the geometries of the graphene and graphene with hydrogen using PW91VWN, PWCIPL,
MPWLYP, G96LYP, G96141.0-210.6-310, 6-31G*Ievels of theory and compared our results with each other.
We present the most important structural parameters determined for the addition of a hydrogen atom to
graphene and the outward movement of the carbon atom that is bonded to hydrogen is 0.48 A Also we
calculateed vibrational frequencies at the same levels. All thenned)mamic parameters of including AG, H. AS
were calculated
کلیدواژه‌ها
Grapbene؛ Adsorption؛ Hydrogen' OFT
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