Ab initio theory for current-induced molecular switching: Melamine on Cu(001)

Handle URI:
http://hdl.handle.net/10754/597439
Title:
Ab initio theory for current-induced molecular switching: Melamine on Cu(001)
Authors:
Ohto, Tatsuhiko; Rungger, Ivan; Yamashita, Koichi; Nakamura, Hisao; Sanvito, Stefano
Abstract:
Melamine on Cu(001) is mechanically unstable under the current of a scanning tunneling microscope tip and can switch among configurations. However, these are not equally accessible, and the switching critical current depends on the bias polarity. In order to explain such rich phenomenology, we have developed a scheme to evaluate the evolution of the reaction paths and activation barriers as a function of bias, which is rooted in the nonequilibrium Green's function method implemented within density functional theory. This, combined with the calculation of the inelastic electron tunneling spectroscopy signal, allows us to identify the vibrational modes promoting the observed molecular conformational changes. Finally, once our ab initio results are used within a resonance model, we are able to explain the details of the switching behavior, such as its dependence on the bias polarity, and the noninteger power relation between the reaction rate constants and both the bias voltage and the electric current. © 2013 American Physical Society.
Citation:
Ohto T, Rungger I, Yamashita K, Nakamura H, Sanvito S (2013) Ab initio theory for current-induced molecular switching: Melamine on Cu(001) . Physical Review B 87. Available: http://dx.doi.org/10.1103/PhysRevB.87.205439.
Publisher:
American Physical Society (APS)
Journal:
Physical Review B
Issue Date:
28-May-2013
DOI:
10.1103/PhysRevB.87.205439
Type:
Article
ISSN:
1098-0121; 1550-235X
Sponsors:
This research was supported by a Global Centers of Excellence Program from the Ministry of Education, Culture, Sports, Science and Technology of Japan and the Japan Society for the Promotion of Science. I.R. and S.S. thank King Abdullah University of Science and Technology for financial support (Acrab project). H.N. received financial support from the Scientific Research on Innovative Areas, MEXT grant-in-aid project “Materials Design through Computics” (Project No. 23104514). Computational resources have been provided by the Trinity Centre for High Performance Computing, Ireland.
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Full metadata record

DC FieldValue Language
dc.contributor.authorOhto, Tatsuhikoen
dc.contributor.authorRungger, Ivanen
dc.contributor.authorYamashita, Koichien
dc.contributor.authorNakamura, Hisaoen
dc.contributor.authorSanvito, Stefanoen
dc.date.accessioned2016-02-25T12:33:16Zen
dc.date.available2016-02-25T12:33:16Zen
dc.date.issued2013-05-28en
dc.identifier.citationOhto T, Rungger I, Yamashita K, Nakamura H, Sanvito S (2013) Ab initio theory for current-induced molecular switching: Melamine on Cu(001) . Physical Review B 87. Available: http://dx.doi.org/10.1103/PhysRevB.87.205439.en
dc.identifier.issn1098-0121en
dc.identifier.issn1550-235Xen
dc.identifier.doi10.1103/PhysRevB.87.205439en
dc.identifier.urihttp://hdl.handle.net/10754/597439en
dc.description.abstractMelamine on Cu(001) is mechanically unstable under the current of a scanning tunneling microscope tip and can switch among configurations. However, these are not equally accessible, and the switching critical current depends on the bias polarity. In order to explain such rich phenomenology, we have developed a scheme to evaluate the evolution of the reaction paths and activation barriers as a function of bias, which is rooted in the nonequilibrium Green's function method implemented within density functional theory. This, combined with the calculation of the inelastic electron tunneling spectroscopy signal, allows us to identify the vibrational modes promoting the observed molecular conformational changes. Finally, once our ab initio results are used within a resonance model, we are able to explain the details of the switching behavior, such as its dependence on the bias polarity, and the noninteger power relation between the reaction rate constants and both the bias voltage and the electric current. © 2013 American Physical Society.en
dc.description.sponsorshipThis research was supported by a Global Centers of Excellence Program from the Ministry of Education, Culture, Sports, Science and Technology of Japan and the Japan Society for the Promotion of Science. I.R. and S.S. thank King Abdullah University of Science and Technology for financial support (Acrab project). H.N. received financial support from the Scientific Research on Innovative Areas, MEXT grant-in-aid project “Materials Design through Computics” (Project No. 23104514). Computational resources have been provided by the Trinity Centre for High Performance Computing, Ireland.en
dc.publisherAmerican Physical Society (APS)en
dc.titleAb initio theory for current-induced molecular switching: Melamine on Cu(001)en
dc.typeArticleen
dc.identifier.journalPhysical Review Ben
dc.contributor.institutionUniversity of Tokyo, Tokyo, Japanen
dc.contributor.institutionTrinity College Dublin, Dublin, Irelanden
dc.contributor.institutionNational Institute of Advanced Industrial Science and Technology, Tokyo, Japanen
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