A hollow cage-like Au₁₂C₆₈ structure with T_h symmetry was investigated based on first-principles density functional theory calculation. This structure is seamed together of 12 AuC₁₃ subunits, and there are three pentagons and one hexagon in each AuC₁₃ subunits. The 12 gold atoms form an icosahedral configuration with T_h symmetry. Subsequently, the stability of Au₁₂C₆₈ cage has been verified by vibrational frequency analysis and ab initio molecular dynamics simulations. Electronic structure analysis shows that clearly sp–d hybridizations between Au atoms and C atoms are of great importance for the stability of Au₁₂C₆₈ cage. Moreover, the Au₁₂C₆₈ molecule is magnetic with spin magnetic moment of 3.97 µ_B. This hollow Au₁₂C₆₈ cage with magnetic properties may lead to important applications in single-molecule devices.

基于第一性原理密度泛函理论计算研究了具有_Th对称性的空心笼状Au ₁₂ C ₆₈结构。该结构由12个AuC _{13亚基拼接而成，每个AuC 13}亚基有3个五边形和1个六边形。12 个金原子形成具有 T _h对称性的二十面体构型。随后，通过振动频率分析和从头算分子动力学模拟验证了Au ₁₂ C _{68笼的稳定性。}电子结构分析表明，显然sp-dAu原子和C原子之间的杂化对Au ₁₂ C ₆₈笼的稳定性非常重要。此外，Au ₁₂ C ₆₈分子具有磁性，自旋磁矩为 3.97 µ _B。这种具有磁性的空心Au ₁₂ C _{68笼可能会在单分子器件中得到重要应用。}