Abstract
The exemplars of gold carbide AuC in cubic F-43m structure and cluster form Au6C3 are reported. The characteristics of structures were obtained on basis of Time-Dependent Density Functional Theory (TD-DFT) embedded within the framework of Generalized Gradient Approximation (GGA) and utilized Pardew-Burke-Ernzerhof functional (PBE) and spin-polarized wave functions. We found that the modeled forms of gold carbide exhibited no ferromagnetism while maintaining metallic ground state. The calculation showed the dominance of optical transitions which preserved spin.
