Abstract
Recent experiments revealed that surface reconstruction occurs at around 300-400K in the interface of C60 adsorbed on Cu(111) substrate by scanning tunneling microscope techniques. To understand effects of such reconstruction on thermopower, we investigate the Seebeck coefficients of C 60 single-molecular junctions without and with surface reconstruction as a function of temperature at different tip-to-molecule heights from first-principles. Our calculations show that surface reconstruction can enhance or suppress Seebeck coefficients according to junctions at different tip heights. We further observe that the Seebeck coefficient of the junction at d = 3.4 Å may change from p- to n-type under surface reconstruction.
Original language | English |
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Article number | 243103 |
Journal | Applied Physics Letters |
Volume | 101 |
Issue number | 24 |
DOIs | |
State | Published - 10 Dec 2012 |