The geometries, electronic and magnetic properties of Bi₂C_n (n = 1–16) clusters have been systematically studied using density functional theory. The results show that Bi₂C_n (n = 1–16) clusters prefer linear structures with the two Bi atoms at the two ends of a linear C_n cluster. We predict that the magic number of Bi₂C_n (n = 1–16) clusters should be 4, 6, 8, 11, 13, and 15. According to the Mulliken population analysis, charges always transfer from Bi atoms to C atoms. The total magnetic moment is completely quenched for the Bi₂C_n clusters with even n while the odd structures carry a magnetic moment of 2μ_B, suggesting that the addition of one Bi atom to small BiC_n clusters have played an important role in tailoring the host’s magnetism, which will likely have potential applications in new nanomaterials with tunable magnetic properties.

中文翻译：

---

双金属碳化物团簇的第一性原理研究：Bi 2 C n（n = 1-16）

利用密度泛函理论系统地研究了Bi ₂ C _n（n = 1-16）团簇的几何形状，电子和磁性。结果表明，Bi ₂ C _n（n = 1–16）团簇更喜欢线性结构，两个Bi原子位于线性C _n团簇的两端。我们预测Bi ₂ C _n（n = 1–16）簇的幻数应为4、6、8、11、13和15。根据Mulliken种群分析，电荷始终从Bi原子转移到C原子。具有偶数n的Bi ₂ C _n团簇的总磁矩被完全淬灭，而奇数结构的磁矩为2μ_B，表明在小的BiC _n团簇中添加一个Bi原子在定制主体的磁性方面起了重要作用，这很可能在具有可调磁性的新型纳米材料中具有潜在的应用。