Stability of gold nanowires at large Au-Au separations

Article

关键词: TOTAL-ENERGY CALCULATIONS;    AUGMENTED-WAVE METHOD;    ELECTRON-MICROSCOPY;    BASIS-SET;    ATOMS;    WIRE;    CLUSTERS;    SURFACES;    CONDUCTANCE;    MOLECULES;   

DOI  :  10.1103/PhysRevB.67.121404

来源: SCIE

【 摘 要 】

The unusual structural stability of gold nanowires at large separations of gold atoms is explained from first-principles quantum mechanical calculations. We show that undetected light atoms, in particular hydrogen, stabilize the experimentally observed structures, which would be unstable in pure gold wires. The enhanced cohesion is due to the partial charge transfer from gold to the light atoms. This finding should resolve a long-standing controversy between theoretical predictions and experimental observations.

【 授权许可】

Free