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Assignment of Photoelectron Spectra of MC2 (M= V, Cr, Fe, and Co) |
| YUAN Yong-Bo;DENG Kai-Ming;LIU Yu-Zhen;TANG Chun-Mei |
| Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094 |
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| Cite this article: |
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YUAN Yong-Bo, DENG Kai-Ming, LIU Yu-Zhen et al 2006 Chin. Phys. Lett. 23 1761-1764 |
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Abstract Hybrid density functional theory (DFT) calculations are performed to study MC2 (M= V, Cr, Fe and Co) clusters in the neutral and anionic charge states. We find that the equilibrium geometries of MC2 and their anions are all cyclic structures with C2v symmetry, which agrees well with the previous theoretical studies. The Mulliken charge and spin populations of MC2 clusters and their anions are also calculated, and it is found that the electron charge transformations from anions to neutral molecules mainly take place on the M atoms. Time-dependent DFT is used to calculate the excited states, and a theoretical assignment for the features in the experimental photoelectron spectrum is given, which are in good agreement with the available experimental data.
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| Keywords:
36.40.Mr
73.22.-f
71.15.Mb
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Published: 01 July 2006
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| PACS: |
36.40.Mr
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(Spectroscopy and geometrical structure of clusters)
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73.22.-f
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(Electronic structure of nanoscale materials and related systems)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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