The bonding between NO and the NiO(100) surface
| ISSN: |
1432-2234
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|---|---|
| Keywords: |
NO ; NiO(100) surface ; Bonding
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| Source: |
Springer Online Journal Archives 1860-2000
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| Topics: |
Chemistry and Pharmacology
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| Notes: |
Summary The interaction between NO and different possible adsorption sites of the NiO(100) surface is studied. The Ni2+ cation gives a bonding to NO in reasonable agreement with experiment, but only if a crystal potential corresponding to less than completely ionic charges is assumed. The computed angle of 43° is also in good agreement with experiment. O1− sites in both weak and strong crystal potentials also give a strong interaction with NO, 1.3 and 0.5 eV, respectively. In this case the angle is larger or around 70°. The O2− anion and Ni1+ sites do not give any significant bonding irrespective of assumed crystal potential and can be excluded as adsorption sites. The computed vibrational frequency for the adsorbed NO show shifts of +50, −85 and −200 cm−1 for adsorption on Ni2+ in the weak potential, and O1− in strong and weak potential, respectively. Only one, downwards shifted, frequency has been observed in the experiment but the most likely candidate for the experimentally observed adsorption site with a binding of 0.5 eV, is still the Ni2+ in a weak potential. Nitrogen core level shifts are also computed and discussed and the fully screened core-hole state is obtained for a cluster model, NiF4O+NO, of Ni2+ in NiO with an ionicity lower than the standard ± 2.
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| Type of Medium: |
Electronic Resource
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| URL: |
| _version_ | 1798295960677253120 |
|---|---|
| autor | Pettersson, L. G. M. |
| autorsonst | Pettersson, L. G. M. |
| book_url | http://dx.doi.org/10.1007/BF01113385 |
| datenlieferant | nat_lic_papers |
| hauptsatz | hsatz_simple |
| identnr | NLM201113430 |
| issn | 1432-2234 |
| journal_name | Theoretical chemistry accounts |
| materialart | 1 |
| notes | Summary The interaction between NO and different possible adsorption sites of the NiO(100) surface is studied. The Ni2+ cation gives a bonding to NO in reasonable agreement with experiment, but only if a crystal potential corresponding to less than completely ionic charges is assumed. The computed angle of 43° is also in good agreement with experiment. O1− sites in both weak and strong crystal potentials also give a strong interaction with NO, 1.3 and 0.5 eV, respectively. In this case the angle is larger or around 70°. The O2− anion and Ni1+ sites do not give any significant bonding irrespective of assumed crystal potential and can be excluded as adsorption sites. The computed vibrational frequency for the adsorbed NO show shifts of +50, −85 and −200 cm−1 for adsorption on Ni2+ in the weak potential, and O1− in strong and weak potential, respectively. Only one, downwards shifted, frequency has been observed in the experiment but the most likely candidate for the experimentally observed adsorption site with a binding of 0.5 eV, is still the Ni2+ in a weak potential. Nitrogen core level shifts are also computed and discussed and the fully screened core-hole state is obtained for a cluster model, NiF4O+NO, of Ni2+ in NiO with an ionicity lower than the standard ± 2. |
| package_name | Springer |
| publikationsjahr_anzeige | 1994 |
| publikationsjahr_facette | 1994 |
| publikationsjahr_intervall | 8009:1990-1994 |
| publikationsjahr_sort | 1994 |
| publisher | Springer |
| reference | 87 (1994), S. 293-305 |
| schlagwort | NO NiO(100) surface Bonding |
| search_space | articles |
| shingle_author_1 | Pettersson, L. G. M. |
| shingle_author_2 | Pettersson, L. G. M. |
| shingle_author_3 | Pettersson, L. G. M. |
| shingle_author_4 | Pettersson, L. G. M. |
| shingle_catch_all_1 | Pettersson, L. G. M. The bonding between NO and the NiO(100) surface NO NiO(100) surface Bonding NO NiO(100) surface Bonding Summary The interaction between NO and different possible adsorption sites of the NiO(100) surface is studied. The Ni2+ cation gives a bonding to NO in reasonable agreement with experiment, but only if a crystal potential corresponding to less than completely ionic charges is assumed. The computed angle of 43° is also in good agreement with experiment. O1− sites in both weak and strong crystal potentials also give a strong interaction with NO, 1.3 and 0.5 eV, respectively. In this case the angle is larger or around 70°. The O2− anion and Ni1+ sites do not give any significant bonding irrespective of assumed crystal potential and can be excluded as adsorption sites. The computed vibrational frequency for the adsorbed NO show shifts of +50, −85 and −200 cm−1 for adsorption on Ni2+ in the weak potential, and O1− in strong and weak potential, respectively. Only one, downwards shifted, frequency has been observed in the experiment but the most likely candidate for the experimentally observed adsorption site with a binding of 0.5 eV, is still the Ni2+ in a weak potential. Nitrogen core level shifts are also computed and discussed and the fully screened core-hole state is obtained for a cluster model, NiF4O+NO, of Ni2+ in NiO with an ionicity lower than the standard ± 2. 1432-2234 14322234 Springer |
| shingle_catch_all_2 | Pettersson, L. G. M. The bonding between NO and the NiO(100) surface NO NiO(100) surface Bonding NO NiO(100) surface Bonding Summary The interaction between NO and different possible adsorption sites of the NiO(100) surface is studied. The Ni2+ cation gives a bonding to NO in reasonable agreement with experiment, but only if a crystal potential corresponding to less than completely ionic charges is assumed. The computed angle of 43° is also in good agreement with experiment. O1− sites in both weak and strong crystal potentials also give a strong interaction with NO, 1.3 and 0.5 eV, respectively. In this case the angle is larger or around 70°. The O2− anion and Ni1+ sites do not give any significant bonding irrespective of assumed crystal potential and can be excluded as adsorption sites. The computed vibrational frequency for the adsorbed NO show shifts of +50, −85 and −200 cm−1 for adsorption on Ni2+ in the weak potential, and O1− in strong and weak potential, respectively. Only one, downwards shifted, frequency has been observed in the experiment but the most likely candidate for the experimentally observed adsorption site with a binding of 0.5 eV, is still the Ni2+ in a weak potential. Nitrogen core level shifts are also computed and discussed and the fully screened core-hole state is obtained for a cluster model, NiF4O+NO, of Ni2+ in NiO with an ionicity lower than the standard ± 2. 1432-2234 14322234 Springer |
| shingle_catch_all_3 | Pettersson, L. G. M. The bonding between NO and the NiO(100) surface NO NiO(100) surface Bonding NO NiO(100) surface Bonding Summary The interaction between NO and different possible adsorption sites of the NiO(100) surface is studied. The Ni2+ cation gives a bonding to NO in reasonable agreement with experiment, but only if a crystal potential corresponding to less than completely ionic charges is assumed. The computed angle of 43° is also in good agreement with experiment. O1− sites in both weak and strong crystal potentials also give a strong interaction with NO, 1.3 and 0.5 eV, respectively. In this case the angle is larger or around 70°. The O2− anion and Ni1+ sites do not give any significant bonding irrespective of assumed crystal potential and can be excluded as adsorption sites. The computed vibrational frequency for the adsorbed NO show shifts of +50, −85 and −200 cm−1 for adsorption on Ni2+ in the weak potential, and O1− in strong and weak potential, respectively. Only one, downwards shifted, frequency has been observed in the experiment but the most likely candidate for the experimentally observed adsorption site with a binding of 0.5 eV, is still the Ni2+ in a weak potential. Nitrogen core level shifts are also computed and discussed and the fully screened core-hole state is obtained for a cluster model, NiF4O+NO, of Ni2+ in NiO with an ionicity lower than the standard ± 2. 1432-2234 14322234 Springer |
| shingle_catch_all_4 | Pettersson, L. G. M. The bonding between NO and the NiO(100) surface NO NiO(100) surface Bonding NO NiO(100) surface Bonding Summary The interaction between NO and different possible adsorption sites of the NiO(100) surface is studied. The Ni2+ cation gives a bonding to NO in reasonable agreement with experiment, but only if a crystal potential corresponding to less than completely ionic charges is assumed. The computed angle of 43° is also in good agreement with experiment. O1− sites in both weak and strong crystal potentials also give a strong interaction with NO, 1.3 and 0.5 eV, respectively. In this case the angle is larger or around 70°. The O2− anion and Ni1+ sites do not give any significant bonding irrespective of assumed crystal potential and can be excluded as adsorption sites. The computed vibrational frequency for the adsorbed NO show shifts of +50, −85 and −200 cm−1 for adsorption on Ni2+ in the weak potential, and O1− in strong and weak potential, respectively. Only one, downwards shifted, frequency has been observed in the experiment but the most likely candidate for the experimentally observed adsorption site with a binding of 0.5 eV, is still the Ni2+ in a weak potential. Nitrogen core level shifts are also computed and discussed and the fully screened core-hole state is obtained for a cluster model, NiF4O+NO, of Ni2+ in NiO with an ionicity lower than the standard ± 2. 1432-2234 14322234 Springer |
| shingle_title_1 | The bonding between NO and the NiO(100) surface |
| shingle_title_2 | The bonding between NO and the NiO(100) surface |
| shingle_title_3 | The bonding between NO and the NiO(100) surface |
| shingle_title_4 | The bonding between NO and the NiO(100) surface |
| sigel_instance_filter | dkfz geomar wilbert ipn albert fhp |
| source_archive | Springer Online Journal Archives 1860-2000 |
| timestamp | 2024-05-06T09:44:30.419Z |
| titel | The bonding between NO and the NiO(100) surface |
| titel_suche | The bonding between NO and the NiO(100) surface |
| topic | V |
| uid | nat_lic_papers_NLM201113430 |