TY  - JOUR
ID  - SisLab1816
UR  - https://eprints.uet.vnu.edu.vn/eprints/id/eprint/1816/
IS  - 9
A1  - Nguyen, Khac Thuan
A1  - Vuong, Van Hiep
A1  - Do, Thi Kim Anh
A1  - Hoang, Nam Nhat
Y1  - 2015///
N2  - The exemplars of gold carbide AuC in cubic F-43m structure and cluster form Au<sub>6</sub>C<sub>3</sub> 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.
JF  - Materials Transactions
VL  - 56
TI  - Stable Gold Carbide Nanostructures
SP  - 1383
AV  - none
EP  - 186
ER  -