استخدام ميكانيكا الكم لدراسة امتزاز جزئيات النيتروجين فيزيائياً على سطح MgO(001)
DOI:
https://doi.org/10.36602/jsba.2023.16.111%20الكلمات المفتاحية:
جزئيات النيتروجين، طريقة DFT، الترددات الإهتزازية، الامتزازالملخص
Density functional theory method [DFT(B3LYP/6-31G(d))] is used to calculate the dynamical vibrations of (√13×√13)R33.7˚, (√25×√25)R36.9˚, and c(2×2) structures of physisorbed N2 on the MgO(001) surface. It is found that N2 in these structures have one perpendicular mode with respect to the surface at 6.40 meV, 6.49 meV and 7.49 meV respectively. It is found that there are two modes at lower energy which assigned to the parallel vibrations
المراجع
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التنزيلات
منشور
كيفية الاقتباس
إصدار
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