Au12C68: a hollow noble metal carbide.

Authors :: Zheng, Meng-Meng
Zhao, Hui-Yan
Ma, Hong-Man
Guo, Jing-Jing
Xu, Rui-Ping
Wang, Jing
Liu, Ying
Source :: Theoretical Chemistry Accounts: Theory, Computation, & Modeling; Apr2022, Vol. 141 Issue 4, p1-9, 9p
Publication Year :: 2022
Abstract: A hollow cage-like Au<subscript>12</subscript>C<subscript>68</subscript> structure with T<subscript>h</subscript> symmetry was investigated based on first-principles density functional theory calculation. This structure is seamed together of 12 AuC<subscript>13</subscript> subunits, and there are three pentagons and one hexagon in each AuC<subscript>13</subscript> subunits. The 12 gold atoms form an icosahedral configuration with T<subscript>h</subscript> symmetry. Subsequently, the stability of Au<subscript>12</subscript>C<subscript>68</subscript> 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 Au<subscript>12</subscript>C<subscript>68</subscript> cage. Moreover, the Au<subscript>12</subscript>C<subscript>68</subscript> molecule is magnetic with spin magnetic moment of 3.97 µ<subscript>B</subscript>. This hollow Au<subscript>12</subscript>C<subscript>68</subscript> cage with magnetic properties may lead to important applications in single-molecule devices. [ABSTRACT FROM AUTHOR]