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...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.展开更多
文摘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.
