Stability and Growth Modes of Ni-C Clusters: A Study based on All-Electron Density Function Theory

XIE Zun; MA Qing-Min; LIU Ying; LI You-Cheng

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Stability and Growth Modes of Ni-C Clusters: A Study based on All-Electron Density Function Theory

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@@ Growth modes of the free-standing NiCN (N ≤ 8) and Ni2CN (N ≤ 8) clusters are investigated by the allelectron 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 ≤ 8) are the linear chains with the Ni atom at one end, except for NiC2 and NiC7. The Ni2CN (N ≤ 8)clusters all prefer to the linear chains with the two Ni atoms at the two ends. Mülliken population analysis indicates that the total spin of the lowest-energy duster show significant odd-even alternation. The NiM CN (M = 1, 2) clusters with the even N are one and those with the odd-N are zero.

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《中国物理快报：英文版》 |2008年第4期|1270-1273|共4页
作者
XIE Zun; MA Qing-Min; LIU Ying; LI You-Cheng;
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作者单位

Department of Physics, Hebei Normal University, Shijiazhuang 050016;

National Key Laboratory for Materials Simulation and Design, Tsinghua University, Beijing 100084;

Department of Physics, Hebei Normal University, Shijiazhuang 050016;

Department of Physics, Hebei Normal University, Shijiazhuang 050016;

National Key Laboratory for Materials Simulation and Design, Tsinghua University, Beijing 100084;

Department of Physics, Hebei Normal University, Shijiazhuang 050016;

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中图分类物理学;
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Stability and Growth Modes of Ni-C Clusters: A Study based on All-Electron Density Function Theory

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