Interactions of small nickel clusters with methane molecules |
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| Authors: | A. V. Golovkin D. I. Davlyatshin L. V. Serebrennikov |
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| Affiliation: | (1) Department of Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208, USA;(2) NanoScience Technology Center and Department of Chemistry, University of Central Florida, 12424 Research Parkway, Suite 400, Orlando, FL 32826, USA |
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| Abstract: | The matrix IR spectra of the Ni n + CH4 system have been studied, and quantum-chemical calculations of the Ni-CH4, Ni2-CH4, and Ni3-CH4 complexes have been carried out. The Ni2-CH4 complex is characterized by long Ni-H and Ni-C distances. For Ni3 complexes, these distances are much shorter and the global energy minimum corresponds to the H-Ni3-CH3 structure. In this structure, one of the hydrogen atoms is completely eliminated from methane and goes to the middle of the Ni-Ni bond, forming a trigonal HNi2 < fragment. Based on the calculation, the transition barrier of the Ni-CH4 complex in H-Ni-CH3 was evaluated (8 kcal/mol). |
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