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
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
摘要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.
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.
XIE Zun;MA Qing-Min;LIU Ying;LI You-Cheng. Stability and Growth Modes of Ni--C Clusters: A Study based on All-Electron Density Function Theory[J]. 中国物理快报, 2008, 25(4): 1270-1273.
XIE Zun, MA Qing-Min, LIU Ying, LI You-Cheng. Stability and Growth Modes of Ni--C Clusters: A Study based on All-Electron Density Function Theory. Chin. Phys. Lett., 2008, 25(4): 1270-1273.
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2008, Vol. 25 
