Supplementary Material for Structural and bonding properties of Ta2Cn−/0 (n = 1−7) clusters: Size-selected anion photoelectron spectroscopy and theoretical calculations

FIG. S1. Low-lying isomers of Ta2Cn− (n = 1−7) clusters optimized at the PBE/aug-cc-pVTZ/C/aug-cc-pVTZ-pp/Ta level. The energies in parentheses are calculated at the CCSD(T)/aug-cc-pVTZ/C/aug-cc-pVTZ-pp/Ta level with zero-point energy correction. Cyan and red balls represent the tantalum and carbon atoms, respectively.

FIG. S2. Low-lying isomers of neutral Ta2C4 cluster. The relative energy is calculated at the PBE/aug-cc-pVTZ/C/aug-cc-pVTZ-pp/Ta level. The energies in parentheses are calculated at the CCSD(T)/aug-cc-pVTZ/C/aug-cc-pVTZ-pp/Ta level with zero-point energy correction. Cyan and red balls represent the tantalum and carbon atoms, respectively.

TABLE SI. The calculated theoretical VDE/ADE values of Ta2C1-4− clusters using PBE/B3LYP/TPSS functionals and corresponding experimental data. The energy in parentheses is the deviation defined by equation |Etheoretical - Eexperimental|. The average deviation of four clusters is also computed.

TABLE SII. Cartesian coordinates of low-lying isomers of Ta2Cn− (n = 1−7) clusters.

TABLE SIII. Cartesian coordinates of low-lying isomers of neutral Ta2Cn (n = 1−7) clusters.

补充图S1：在PBE/aug-cc-pVTZ/C/aug-cc-pVTZ-pp/Ta理论水平下优化得到的Ta₂Cₙ⁻（n=1~7）团簇的低能异构体。括号内的能量为在CCSD(T)/aug-cc-pVTZ/C/aug-cc-pVTZ-pp/Ta理论水平下结合零点能校正后的计算值。青色与红色球体分别代表钽原子与碳原子。
补充图S2：中性Ta₂C₄团簇的低能异构体。相对能量在PBE/aug-cc-pVTZ/C/aug-cc-pVTZ-pp/Ta理论水平下计算得到。括号内的能量为在CCSD(T)/aug-cc-pVTZ/C/aug-cc-pVTZ-pp/Ta理论水平下结合零点能校正后的计算值。青色与红色球体分别代表钽原子与碳原子。
补充表SI：采用PBE、B3LYP、TPSS三种泛函计算得到的Ta₂C₁~₄⁻团簇的垂直电子脱离能（VDE）与绝热电子脱离能（ADE）理论值，以及对应实验数据。括号内的能量为按公式|E_理论值 - E_实验值|定义的偏差值。同时统计了该4个团簇的平均偏差。
补充表SII：Ta₂Cₙ⁻（n=1~7）团簇低能异构体的笛卡尔坐标。
补充表SIII：中性Ta₂Cₙ（n=1~7）团簇低能异构体的笛卡尔坐标。