Application of Floquet theory and improvement of electron current flow control in a 1D Fe–Cu molecular chain: Scientific paper

Violeta Nikolić; Jose Mariano

doi:10.2298/JSC250822014N

PDF (710 kB) Supplementary Material (461 kB)

Published: May 6, 2026

Updated: 06.05.2026

DOI: https://doi.org/10.2298/JSC250822014N

Keywords:

hybridization, photon-assisted processes, heterogeneous catalysis

Violeta Nikolić

epartment of Theoretical Physics and Condensed Matter Physics (020) Vinča Institute of Nuclear Sciences, National Institute of the Republic of Serbia, University of Belgrade, Mike Petrovića Alasa 12-14, P.O. Box 522, 11001 Belgrade, Serbia

https://orcid.org/0000-0002-5685-3219

Jose Mariano

FCT, Campus de Gambelas, University of Algarve, Faro, 8005-139, Portugal;

https://orcid.org/0000-0002-8480-617X

Abstract

In this study is investigated the application of Floquet theory to a one-dimensional (1D) Fe–Cu molecular chain under periodic driving. It was demonstrated that orbital hybridization induces resonant behavior in the low-frequency regime, highlighting the potential of this system for energy-efficient and robust device applications. For the first time, a Floquet electronic friction framework – incorporating the influence of periodic driving on electron transfer – is applied to a 1D Fe–Cu molecular chain in the presence of strong light–matter interaction (LMI). Electron transport properties are analyzed, revealing the existence of an optimal driving frequency that maximizes the electric current. Two mechanisms for enhancing charge transport in the strong LMI regime are identified: a) hybridization-induced resonances and b) photon-assisted transport processes. In this work is combined Floquet band structure analysis with open-system transport modeling in a 1D Fe–Cu motif, revealing the impact of hybridization and periodic driving, on the enhancement of electron transport via photon-assisted resonances – an approach that bridges quasi-energy spectra and dissipative transport in a single theoretical framework. These findings provide new insights into driven low-dimensional transition-metal systems and may support the development of Fe–Cu-based materials for electrochemical applications.

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[1]

V. Nikolić and J. Mariano, “Application of Floquet theory and improvement of electron current flow control in a 1D Fe–Cu molecular chain: Scientific paper”, J. Serb. Chem. Soc., May 2026.

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Theoretical Chemistry

This work is licensed under a Creative Commons Attribution 4.0 International License.

Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution license 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.

Jose Mariano, FCT, Campus de Gambelas, University of Algarve, Faro, 8005-139, Portugal;

FCT, Campus de Gambelas, University of Algarve, Faro, 8005-139, Portugal

Center of Physics and Engineering of Advanced Materials (CeFEMA), IST, University of Lisbo, Av. Roviscno Pais, Roviscno Pais, Lisbo, 1096-001, Portugal

Funding data

Ministarstvo Prosvete, Nauke i Tehnološkog Razvoja
Grant numbers 451-03-136/2025-03/ 200017

References

C. Tang, M. Shiri, H. Zhang, R. T. Ayinla, K. Wang, Nanomaterials 12 (2022) 698 (https://doi.org/10.3390/nano12040698)

B. Dong, H. L. Cui, X. L. Lei, Phys. Rev., B 69 (2004) 205315 (https://doi.org/10.1103/PhysRevB.69.205315)

B. D. Fainberg, Phys. Rev., B 88 (2013) 245435 (https://doi.org/10.1103/PhysRevB.88.245435)

G. Platero, R. Aguado, Phys. Rep. 395 (2004) 1 (https://doi.org/10.1016/j.physrep.2004.01.004)

G. Floquet, Ann. Sci. Éc. Norm. Supér. 12 (1883) 47 (https://doi.org/10.24033/asens.220)

Y. Wang, W. Dou, ACS Phys. Chem. Au 4 (2023) 160 (https://doi.org/10.1021/acsphyschemau.3c00049)

Z. Zhou, H. T., Chen, A. Nitzan, J. E. Subotnik, Chem. Theory Comput. 16 (2020) 821 (http://doi.org/10.1021/acs.jctc.9b00950)

H. Carias, D. N. Beratan, S. S. Skourtis, J. Phys. Chem., B 115 (2011) 5510 (https://doi.org/10.1021/jp111097a)

V. Mosallanejad, Y. Wang, J. Chen, W. Dou, Wiley Interdiscip. Rev. Comput. Mol. Sci. 15 (2025) e70032 (https://doi.org/10.1002/wcms.70032)

M Hromadová, F. Vavrek, Curr. Opin. Electrochem. 19 (2020) 63 (https://doi.org/10.1016/j.coelec.2019.10.008)

J. Song, E. Khoo, E., M. Z. Bazant, Phys. Rev., E 100 (2019) 042204 (https://doi.org/10.1103/PhysRevE.100.042204)

Y. Han, C. Nickle, M. S. Maglione, S. K. Karuppannan, J. Casado‐Montenegro, D. C. Qi, X. Chen, A. Tadich, B. Cowie, M. Mas-Torrent, C. Rovira, J. Cornil, J. Veciana, E. del Barco, C. A. Nijhuis, Adv. Sci. 8 (2021) 2100055 (http://doi.org/10.1002/advs.202100055)

E. Leary, B. Limburg, A. Alanazy, S. Sangtarash, I. Grace, K. Swada, L. J. Esdaile, M. Noori, M. T. González, G. Rubio-Bollinger, H. Sadeghi, A. Hodgson, N, Agraı̈t, S. J. Higgins, C. J. Lambert, H. L. Anderson, R. J. Nichols, J. Am. Chem. Soc. 140 (2018) 12877 (http://doi.org/10.1021/jacs.8b06338)

J. Chen, W. Liu, V. Mosallanejad, W. Dou, J. Phys. Chem., C 128 (2024) 11219 (http://doi.org/10.1021/acs.jpcc.4c00969)

X. Wei, S. Wei, S. Cao, Y. Hu, S. Zhou, S. Liu, Z. Wang, X. Lu, Appl. Surf. Sci. 564 (2021) 150423 (http://doi.org/10.1016/j.apsusc.2021.150423)

F. Schwarz, G. Kastlunger, F. Lissel, H. Riel, K. Venkatesan, H. Berke, R. Stadler E. Lörtscher, Nano Lett. 14 (2014) 5932 (http://doi.org/10.1021/nl5029045)

M. Farsad, M. Elahifard, R. Behjatmanesh-Ardakani, Theor. Chem. Acc. 137 (2018) 142 (https://doi.org/10.1007/s00214-018-2346-5)

B. J. Lee, B. D. Wirth, J. H. Shim, J. Kwon, S. C. Kwon, J. H. Hong, Phys. Rev., B 71 (2005) 184205 (https://doi.org/10.1103/PhysRevB.71.184205)

A. I. Fadeeva, V. A. Gorbunov, P. V. Stishenko, A. V. Myshlyavtsev, J. Phys. Chem. C 123 (2019) 17265-17272 (https://doi.org/10.1021/acs.jpcc.9b02834)

C. Domain, C. S. Becquart, Phys. Rev., B 65 (2001) 024103 (https://doi.org/10.1103/PhysRevB.65.024103)

MATLAB version: 9.13.0 (R2022b), The MathWorks Inc., Natick, MA, 2022 (https://www.mathworks.com) (accessed 20.06.2025)

M. Schönberg, Nuovo Cim. 10 (1953), 697 (http://doi.org/10.1007/BF02773031); F. Schwarz, G. Kastlunger, F. Lissel, H. Riel, K. Venkatesan, H. Berke, R. Stadler, E. Lörtscher, Nano Lett. 14 (2014) 5932 (http://doi.org/10.1021/nl5029045)

J. C. Slater, G. F. Koster, Phys. Rev. 94 (1954) 1498 (http://doi.org/10.1103/PhysRevB.94.1498)

K. Nakamura, R. Arita, H. Ikeda, Phys. Rev., B 83 (2011) 144512 (http://doi.org/10.1103/PhysRevB.83.144512)

A.-P. Jauho, N. S. Wingreen, Y. Meir, Phys. Rev., B 50 (1994) 5528 (http://doi.org/10.1103/PhysRevB.50.5528)

M. Galperin, M. A. Ratner, A. Nitzan, J. Phys.: Condens. Matter 19 (2007) 103201 (http://doi.org/10.1088/0953-8984/19/103201)

H. Park, J. Park, A. K. L. Lim, E. H. Anderson, A. P. Alivisatos, P. L. McEuen, Nature 407 (2000) 57 (http://doi.org/10.1038/35024031)

J. Chen, W. Liu, V. Mosallanejad, W. Dou, J. Phys. Chem., C 128 (2024) 11219 (http://doi.org/10.1021/acs.jpcc.4c00969)

A. P. Sutton, M. W. Finnis, D. G. Pettifor, Y. Ohta, J. Phys., C 21 (1988) 35 (http://doi.org/10.1088/0022-3719/21/1/007)

C. X. Zhang, M. A. Zubkov, Phys. Rev., D 100 (2019) 116021 (http://doi.org/10.1103/PhysRevD.100.116021)

M. Holthaus, J. Phys., B 49 (2015) 013001 (http://doi.org/10.1088/0953-4075/49/1/013001)

D. Zhang, Y. Zeng, Y. Tian, R. Li, Phot. Insights 2 (2023) R07 (http://doi.org/10.3788/PI.2023.R07)

K. Blum, H. Kleinpoppen, Phys. Rep. 52 (1979) 203 (http://doi.org/10.1016/0370-1573(79)90031-0)

X. Meng, X. Jing, J. Cheng, H. Tang, X. Chen, X. Zhou, L. Li, ACS Appl. Nano Mater. 7 (2024) 8175 (http://doi.org/10.1021/acsanm.4c00709)

J. Xie, L. Wang, J. S. Anderson, Chem. Sci. 11 (2020) 8350 (https://doi.org/10.1039/d0sc03429k)

H. Xiao, G. L. Wu, S. Tan, X. Tan, Q. Yang, Chem. Asian J 19 (2024) e202301036 (http://doi.org/10.1002/asia.202301036)

J. Liu, K. Luo, H. Chang, B. Sun, Z. Wu, Nanomaterials 11 (2021) 2713 (http://doi.org/10.3390/nano11102713)

J. M. Raulot, C. Domain, J. F. Guillemoles, Phys Rev., B 71 (2005) 035203 (http://doi.org/10.1103/PhysRevB.71.035203)

M. Acquarone, P. Monachesi, Phys Rev., B 38 (1988) 2555 (http://doi.org/10.1103/PhysRevB.38.2555)

M. Moskalets, M. Büttiker, Phys Rev., B 78 (2008) 035301 (http://doi.org/10.1103/PhysRevB.78.035301)

Violeta10203 (2026). Floquet_1D_Fe_Cu_system (Version v3.0) [Matlab code], Zenodo, https://doi.org/10.5281/zenodo.19096574.

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