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Stability and Growth Modes of Ni--C Clusters: A Study based on All-Electron Density Function Theory |
| XIE Zun1,2;MA Qing-Min1;LIU Ying1,2;LI You-Cheng1 |
| 1Department of Physics, Hebei Normal University, Shijiazhuang 0500162National Key Laboratory for Materials Simulation and Design, Tsinghua University, Beijing 100084 |
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| Cite this article: |
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XIE Zun, MA Qing-Min, LIU Ying et al 2008 Chin. Phys. Lett. 25 1270-1273 |
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Abstract Growth modes of the free-standing NiCN (N\le 8) and Ni2CN (N\le 8) clusters are investigated by the all-electron density functional theory. The results reveal that there are two competing modes for the growth of these clusters: the linear chain and the ring structure without transannular bonds. The lowest-energy geometries of NiCN (N\le 8) are the linear chains with the Ni atom at one end, except for NiC2 and NiC7. The Ni2CN (N\le 8) clusters all
prefer to the linear chains with the two Ni atoms at the two ends. Mulliken population analysis indicates that the total spin of the lowest-energy cluster show significant odd--even alternation. The NiMCN (M=1,2) clusters with the even N are one and those with the odd-N are zero.
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| Keywords:
36.40.-c
36.40.Cg
31.15.Ew
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Received: 31 July 2007
Published: 31 March 2008
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