Self-assembled monolayers (SAMs) have recently garnered much interest due to their unique electrical, chemical, and thermal properties. Several studies have focused on thermal transport across solid–SAM junctions, demonstrating that interface conductance is largely insensitive to changes in SAM length. In the present study, we have investigated the vibrational spectra of alkanedithiol-based SAMs as a function of the number of methylene groups forming the molecular backbone via Hartree–Fock methods. In the case of Au–alkanedithiol junctions, it is found that despite the addition of nine new vibrational modes per added methylene group, only one of these modes falls below the maximum phonon frequency of Au. In addition, the alkanedithiol one-dimensional density of normal modes (modes per unit energy per unit length) is nearly constant regardless of chain length, explaining the observed insensitivity. Furthermore, we developed a diffusive transport model intended to predict interface conductance at solid–SAM junctions. It is shown that this predictive model is in an excellent agreement with prior experimental data available in the literature.
Skip Nav Destination
Article navigation
7 March 2011
Research Article|
March 02 2011
Assessment and prediction of thermal transport at solid–self-assembled monolayer junctions
John C. Duda;
John C. Duda
a)
1Department of Mechanical and Aerospace Engineering,
University of Virginia
, Charlottesville, Virginia 22904, USA
2Engineering Sciences Center,
Sandia National Laboratories
, Albuquerque, New Mexico 87185, USA
Search for other works by this author on:
Christopher B. Saltonstall;
Christopher B. Saltonstall
b)
1Department of Mechanical and Aerospace Engineering,
University of Virginia
, Charlottesville, Virginia 22904, USA
Search for other works by this author on:
Pamela M. Norris;
Pamela M. Norris
c)
1Department of Mechanical and Aerospace Engineering,
University of Virginia
, Charlottesville, Virginia 22904, USA
Search for other works by this author on:
Patrick E. Hopkins
Patrick E. Hopkins
d)
1Department of Mechanical and Aerospace Engineering,
University of Virginia
, Charlottesville, Virginia 22904, USA
2Engineering Sciences Center,
Sandia National Laboratories
, Albuquerque, New Mexico 87185, USA
Search for other works by this author on:
a)
Electronic mail: duda@virginia.edu.
b)
Electronic mail: cbs4b@virginia.edu.
c)
Electronic mail: pamela@virginia.edu.
d)
Electronic mail: pehopki@sandia.gov.
J. Chem. Phys. 134, 094704 (2011)
Article history
Received:
October 10 2010
Accepted:
February 02 2011
Citation
John C. Duda, Christopher B. Saltonstall, Pamela M. Norris, Patrick E. Hopkins; Assessment and prediction of thermal transport at solid–self-assembled monolayer junctions. J. Chem. Phys. 7 March 2011; 134 (9): 094704. https://doi.org/10.1063/1.3557823
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Sign in via your Institution
Sign in via your InstitutionPay-Per-View Access
$40.00
Citing articles via
Related Content
Room temperature thermal conductance of alkanedithiol self-assembled monolayers
Appl. Phys. Lett. (October 2006)
Effect of molecular length on the electrical conductance across metal-alkanedithiol-Bi2Te3 interfaces
Appl. Phys. Lett. (October 2016)
First-principles study of length dependence of conductance in alkanedithiols
J. Chem. Phys. (January 2008)
Simulations of heat transport in single-molecule junctions: Investigations of the thermal diode effect
J. Chem. Phys. (November 2022)
Stochastic simulation of nonequilibrium heat conduction in extended molecular junctions
J. Chem. Phys. (October 2020)