InCn- （n=1-10）团簇结构和磁性的理论研究
Theoretical study on structures and magnetic properties of InCn+ （n=1-10）clusters

采用密度泛函理论(DFT)的B3LYP方法，在LANL2DZ水平下系统研究了碳基混合团簇 (n=1-10)的结构、稳定性和磁性. 同时，分析了基态结构的电子态、最低振动频率、总能量、自旋污染期望值、偶极距、转动常数等. 计算结果表明: 团簇的最稳定构型是In原子位于一端的直线型或准直线型结构；n为偶数的团簇的基态是单态，n为奇数的团簇的基态是三重态. 通过对增量结合能和能量二阶差分的计算得出：随着团簇尺寸的增加，团簇的稳定性表现出强烈的奇弱偶强振荡规律；电子亲和势EAad的计算结果进一步证实了这种振荡规律的正确性.通过对系列团簇基态的磁性分析得到的结论是：团簇的磁矩随团族尺寸的增加呈现出明显的奇强偶弱的振荡特性.
structures、stability and magnetic properties of a series Heteroatom -doped carbon clusters （n=1-10）have been investigated using the density functional theory (DFT) method with the LANL2DZ basis set. The computed properties include equilibrium geometries, electronic energies, vibrational frequencies, dipole moments, and rotational constants for individual species. According to these calculations, the open-chain linear or quasi-linear isomers with the heteroatom atom bound to the end of the carbon chain are the most stable geometry in all cases. The electronic ground state was found to be alternately a singlet for even n or a triplet for odd n. The incremental binding energy and the second difference in energy diagrams all show strong even？Codd alternation in the cluster stability for these linear , with their n- even members being much more stable than the adjacent odd -numbered ones. This parity effect also appear in the adiabatic ionization potential curves. The magnetic properties computed shows a strong even？Codd alternation with n-odd clusters having higher values than n- even ones.