ADSORPTION OF AN NH3MOLECULE ON Cr(111) SURFACE BY QCMP 116 PROGRAM
ABSTRACT Interactionsof an NH3molecule on chromium (111) surface consists of 20 atoms with three layers has been studied by QCMP 116 (Calzaferri) program, run on IBMPC compatible (Pentium III,660 MHz).An oncoming NH3 (with the planar molecular plane parallel or perpendicular to surface), at many po...
محفوظ في:
| المؤلف الرئيسي: | |
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| التنسيق: | مقال NonPeerReviewed |
| منشور في: |
[Yogyakarta] : Universitas Gadjah Mada
2009
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| الموضوعات: | |
| الوصول للمادة أونلاين: | https://repository.ugm.ac.id/28064/ http://i-lib.ugm.ac.id/jurnal/download.php?dataId=11127 |
| الوسوم: |
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| الملخص: | ABSTRACT
Interactionsof an NH3molecule on chromium (111) surface consists of 20 atoms with three layers has been
studied by QCMP 116 (Calzaferri) program, run on IBMPC compatible (Pentium III,660 MHz).An oncoming NH3 (with the planar molecular plane parallel or perpendicular to surface), at many positions, was optimized three dimensionally by that program. Observing the binding energy of an NH3 on surface (BE (NHJJ)and inter atomic distances at the optimizeq conditions. It's showed that: an oncoming NH3molecule, with molecular plane parallel to the surface, N atom was oriented to atoms of the first and third layer. One of its NH bond was parallel to the Cr-Cr bond were chemisorbed molecularly with BE(NHJJin range of 0.9797-1.3421 eV/molecule. On the second layer was
chemisorbed atomically. However, an oncoming NH3with molecular plane perpendicular to the surface (with N atom and one of its N-H bond perpendicular to Cr atom) was adsorbed physically with BE(NHJJ in a range of 0.4903-0.5614 e Vlmolecule.
Keywords: adsorption, binding energy |
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