Stability of gold nanowires at large Au-Au separations

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.Comment: 7 pages, 3 figure

Molecular Dynamics Study of Thermal Rectification in Graphene Nanoribbons

Classical molecular dynamics based on the Brenner potential and Nos,-Hoover thermostat has been used to study the thermal conductivity and thermal rectification (TR) of graphene nanoribbons. An appreciable TR effect in triangular and trapezoidal nanoribbons was found. The TR factor is over 20 % even for 23 nm long monolayer triangular nanoribbons. The TR in graphene nanoribbons may enable novel nanoscale heat management and information processing using phonons