Inyestigafion of H2 Adsorption on Grapheme by DFT Methods

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

S. Shojaee ¹ , F. Naderi ² , H. Yamoula ³ , M. Monajjemi ⁴

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تاریخ دریافت : 1394/03/09 تاریخ پذیرش : 1394/03/09 تاریخ انتشار : 1389/02/11

کلید واژه: Grapbene, Adsorption, Hydrogen' OFT,

چکیده مقاله :

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 tographene and the outward movement of the carbon atom that is bonded to hydrogen is 0.48 A Also wecalculateed vibrational frequencies at the same levels. All thenned)mamic parameters of including AG, H. ASwere calculated