| First principles calculations ofthe structural and electronic properties of(CdSe)n clusters |
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| 引用本文： | WANG Xin-qiang CHEN Yong. First principles calculations ofthe structural and electronic properties of(CdSe)n clusters[J]. 原子与分子物理学报, 2004, 21(Z1): 211-212 |
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| 作者姓名： | WANG Xin-qiang CHEN Yong |
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| 摘 要： |
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First principles calculations of the structural and electronic properties of(CdSe)n clusters |
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| WANG Xin-qiang,CHEN Yong. First principles calculations of the structural and electronic properties of(CdSe)n clusters[J]. Journal of Atomic and Molecular Physics, 2004, 21(Z1): 211-212 |
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| Authors: | WANG Xin-qiang CHEN Yong |
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| Abstract: | The structural and electronic properties of (CdSe)n(1≤n≤5) clusters are calculated using density functional theory within the pseudopotential and generalized gradient approximations. The calculated binding energies and highest occupied molecular orbital lowest unoccupied molecular orbital gaps are compared with those obtained within local density approximation. |
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| Keywords: | Density functional theory (CdSe)nclusters |
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