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Charles Banon
Universitas Bengkulu
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Journal : Indonesian Journal of Chemistry

 1 
ADSORPTION OF AN NH3 MOLECULE ON Cr(111) SURFACE BY QCMP 116 PROGRAM Charles Banon
Indonesian Journal of Chemistry Vol 10, No 1 (2010)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (211.372 KB) | DOI: 10.22146/ijc.21487

Abstract

Interactions of an NH3 molecule on chromium (111) surface consists of 20 atoms with three layers has been studied by QCMP 116 (Calzaferri) program, run on IBM PC 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 (NH3)) and inter atomic distances at the optimized conditions. It's showed that:  an oncoming NH3 molecule, 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(NH3) in range of 0.9797-1.3421 eV/molecule. On the second layer was chemisorbed atomically. However, an oncoming NH3 with 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(NH3) in a range of 0.4903-0.5614 eV/molecule.
Co-Authors A.A. Ketut Agung Cahyawan W Aldi Reviansyah Andre Mudyanto Arif Juliari Kusnanda Asdim Asdim Asti Arumsari Aswin Falahudin Aswin Falahudin Avidlyandi Avidlyandi Avidlyandi Avidlyandi Avidlyandi Bambang Trihadi Bambang Trihadi Deni Agus Triawan Devi Nurhasana Devi Ratnawati Devirizanty Devirizanty Dina Erliana Dina Erliana Dinda Fransiska.D. N Dwi Kamilla Putri Esi Agnesa Fatkhurrachman Fatkhurrachman Fika Dwi Andika Helfi Eka Saputra Herlita Widiyanti Ika Diana Evita Ilman Koharudin Indri Anggraini Irfan Gustian Irfan Gustian Khafit Wiradimafan Khafit Wirdimafan Kurnia Farah Andina Lisna Hamni Morina Adfa Morina Adfa Morina Adfa Morina Adfa Morina Adfa Morina Adfa Munifilia Eka Sari Munifilia Ekasari Nesbah Nesbah Nola Gusvita Noza Alika Puteri Rahmaga Febriansyah Reza Rahmawati Ria Nurwidiyani Risky Hadi Wibowo Risky Hadi Wibowo Risma Sari SALPRIMA YUDHA S Suryadi Jaya Susiana Nurmalawati Teja Dwi Sutanto Teja Dwi Sutanto Teja Dwi Sutanto Totok E. Suharto Triawan, Deni Agus Umar Kalmar Nizar Widia Rahmi