Please use this identifier to cite or link to this item:
Title: Steady-state thermal transport in anharmonic systems: Application to molecular junctions
Authors: Thingna, J.
García-Palacios, J.L. 
Wang, J.-S. 
Issue Date: 24-May-2012
Source: Thingna, J., García-Palacios, J.L., Wang, J.-S. (2012-05-24). Steady-state thermal transport in anharmonic systems: Application to molecular junctions. Physical Review B - Condensed Matter and Materials Physics 85 (19) : -. ScholarBank@NUS Repository.
Abstract: We develop a general theory for thermal transport in anharmonic systems under the weak system-bath coupling approximation similar to the quantum master equation formalism. A current operator is derived, which is valid not only in the steady state, but in the transient regime as well. Here, we focus on the effects of anharmonicity on the steady-state thermal conductance of a mono and diatomic molecular junctions. We also study molecules being confined in a double-well potential. We find that when the molecules have a nonlinear on-site potential, the low-temperature thermal conductance is dramatically affected by the strength of nonlinearity, whereas for the diatomic molecule connected by an anharmonic spring the strength of anharmonicity plays almost no role in the low-temperature regime. In case of the molecules confined in a double-well potential, we find that the height of the barrier greatly affects the thermal conductance; once the molecules can feel the effect of the barrier, we observe negative differential thermal conductance at both high and low temperatures. © 2012 American Physical Society.
Source Title: Physical Review B - Condensed Matter and Materials Physics
ISSN: 10980121
DOI: 10.1103/PhysRevB.85.195452
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.


checked on Mar 7, 2018


checked on Feb 5, 2018

Page view(s)

checked on Mar 11, 2018

Google ScholarTM



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.