Charge transfer and transport in carbon polymers and biopolymers

Prof. Constantinos Simserides

National and Kapodistrian University of Athens, Department of Physics, Athens, Greece

2. February 2020, 17.00
WW8, Room 2.018, Dr.-Mack-Str. 77, Fürth

I will discuss charge transfer and transport in organic polymers like atomic carbon wires (cumulenic and polyynic carbynes) and biopolymers like DNA (periodic, quasiperiodic, fractal and random). Transfer denotes that a carrier, created, e.g. by oxidation or reduction, at a specific site, moves, time passing, to more favorable sites without the application of external bias. Transport implies the application of external bias between electrodes. Nucleic acids like DNA and RNA are crucial for life and also have potential nanoscientific applications. Using the four letter alphabet {G,C,A,T} for {Guanine, Cytosine, Adenine, Thymine} we can construct periodic as well as aperiodic – including quasiperiodic, fractal and random – sequences. Atomic carbon wires or carbynes represent the ultimate nanowire since their width is that of an atom. They are divided into cumulenic (with equidistant carbon atoms) and polyynic (with alternating shorter and longer distances between carbon atoms). We use analytical and numerical Tight Binding as well as Real-Time Time-Dependent Density Functional Theory to study charge transport and transfer along such polymers [1-9].

[1] C. Simserides, Chem. Phys. 440, 31 (2014).
[2] K. Lambropoulos, M. Chatzieleftheriou, A. Morphis, K. Kaklamanis, M. Theodorakou, and C. Simserides, Phys. Rev. E 92, 032725 (2015).
[3] K. Lambropoulos, M. Chatzieleftheriou, A. Morphis, K. Kaklamanis, R. Lopp, M. Theodorakou, M. Tassi, and C. Simserides, Phys. Rev. E 94, 062403 (2016).
[4] K. Lambropoulos, K. Kaklamanis, A. Morphis, M. Tassi, R. Lopp, G. Georgiadis, M. Theodorakou, M. Chatzieleftheriou, and C. Simserides J. Phys.: Condens. Matter 28 (2016) 495101.
[5] M. Tassi, A. Morphis, K. Lambropoulos, and C. Simserides, Cogent Physics 4, 1361077 (2017).
[6] K. Lambropoulos and C. Simserides, Phys. Chem. Chem. Phys. 19, 26890 (2017).
[7] K. Lambropoulos, C. Vantaraki, P. Bilia, M. Mantela, and C. Simserides, Phys. Rev. E 98, 032412 (2018).
[8] K. Lambropoulos and C. Simserides, J. Phys. Commun. 2 (2018) 035013.
[9] K. Lambropoulos and C. Simserides, Phys. Rev. E 99, 032415 (2019).