First principles calculations of the structural and electronic properties of （CdSe） n clusters

作者：WANGXin-qiang; CHENYong硒化镉线束分子物理学密度函数理论半导体线束束缚能

摘要：The structural and electronic properties of (Cd,Se)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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