The quantum and computation investigation of adsorption of glycine on the surface of C12Si12 nanocluster in pristine and N,B doped stateds

کد مقاله : 1244-PHYCHEM23

نویسندگان

مریم برندیشه نقیبی * شرکت کننده آزاد

چکیده مقاله

In this study18 adsorbing states have been selected and all calculation for all considered configurations were performed by using function Theory density at the level od B3LYP/6-31G(d,p) and guassian 09 software. Also by using optimized structure , HOMO and LUMO structures, parameters NMR, NBO and Muliken charge plots, electrostatic potential producers (MEP) and Thermodynamic parameters, RDG structures, quantum Theory of atoms in the molecule QIM, AIM values and sulobility effect and Quantum parameters have been calculated.All this results showed that they are a good choice to use as a sensor to detect the amino acid glycine.

کلیدواژه ها

AIM ,NBO ,DFT ,HOMO ,LUMO ,C12Si12.

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