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Journal of Self-Assembly and Molecular Electronics (SAME)

Baoquan Ding, National Center for Nanoscience and Technology, China
Peter Fojan, Aalborg University, Denmark
Leonid Gurevich, Aalborg University, Denmark

ISSN: 2245-4551 (Print Version),

ISSN: 2245-8824 (Online Version)
Vol: 3   Issue: Continuos Article Publication

Published In:   2015

Publication Frequency: Continuous Article Publication

Search Available Volume and Issue for Journal of Self-Assembly and Molecular Electronics (SAME)

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Thematic issue

"Molecular Self-Assembly: Synergy of Modelling and Experiment"
Guest Editor: Giorgia Brancolini
CNR-NANO S3, Institute of Nanoscience, via Campi 213/A, 41100 Modena, Italy


Sensitization of ZnO surface through cyanidin functionalization

doi: 10.13052/jsame2245-4551.2015003

Arrigo Calzolari
CNR-NANO Istituto Nanoscienze, Centro S3, via campi 213A I-41125 Modena, Italy; and Physics Departmet, University of North Texas, Denton TX, USA

Abstract: [+]    |    Download File [ 1068KB ]   |    Read Article Online

Abstract: By using simulations from first principles, we investigate the electronic and optical properties of the hybrid interface resulting from the functionalization of the non-polar ZnO(101 0) surface due to the adsorption of cyanidin dye. This system has been proposed as metal-free active elements for dye sensitized solar cell applications. However, despite the intense sensitization activity, the resulting solar cells provided extremely low conversion efficiency. Our results elucidate the microscopic mechanisms that regulate the light harvesting and the photocharge injection/ricombination at the interface, and provide an explanation of the dramatically low efficiency reported by the experiments.

Keywords: photovoltaics, anthocyanidin, ZnO, DFT, DSSC.

Robustness of DFT predictions of the charge transfer mechanism for self-assembled monolayers modi ed with Ferrocene on Au(111)

doi: 10.13052/jsame2245-4551.2015004

Filipe C. D. A. Lima, Arrigo Calzolari, Helena M. Petrilli, and Marilia J. Caldas
Departamento de Física dos Materiais e Mecâanica, Instituto de Física, Universidade de São Paulo, 05508-090, São Paulo, SP, Brasil, and CNR-NANO Istituto Nanoscienze S3 National Center, I-41100, Modena, Italia

Abstract: [+]    |    Download File [ 14368KB ]   |    Read Article Online

Abstract: The charge transfer mechanism of ferrocene-modi ed monolayers is a controversial topic in the literature. Recently, theoretical results of the ferrocenyl-glycyl-cystamine (Fc-Gly-CSA) on Au(111) have shown evidences of electronic tunneling from the ferrocene center to the electrode. Here we study the Fc-Gly-CSA molecule using the Density Functional Theory with the Perdew-Burke-Ernzerhof (PBE) and hybrid-PBE (PBEh) functionals in order to investigate the robustness of the electronic structure to the inherent Kohn-Sham scheme approximations. For PBEh, we tested di erent values for the Hartree-Fock exact exchange (Exx). Our results show that as the Exx increases, the Highest Occupied Molecular Orbital(HOMO)- Lowest Unoccupied Molecular Orbital( LUMO) energy di erence also increase. Nevertheless, the states located over the Gly-CSA always remained at least 1 eV below the HOMO in all cases here investigated. These results indicate that the evidences of electronic tunneling charge transfer mechanism for the Fc-Gly-CSA/Au(111) are robust concerning the exchange correlation functionals.

Keywords: Electronic Structure, DFT, Exact Exchange, Self-Assembled Monolayers (SAMs), Molecular Electronics, Ferrocene.

Self assembly of ionic liquids at the air/water interface

doi: 10.13052/jsame2245-4551.2015005

Babak Minofar1,2
1 Center for Nanobiology and Structural Biology, Institute of Microbiology and Global Change Research Center, Academy of Sciences of the Czech Republic, Nove Hrady, Czech Republic
2 Faculty of Science, University of South Bohemia Branisovska 31, Českė Budějovice, Czech Republic

Abstract: [+]    |    Download File [ 187KB ]   |    Read Article Online

Abstract: and biology. Understanding phenomena at the interface is a challenging subject in both experimental and theoretical research. The behavior of ions at the air/water interface is of special interest since it is relevant for many surface chemical reactions. Ionic liquids are liquid organic salts that are generally composed of a bulky hydrophobic cationic partner and a smaller but generally multi-atomic and more hydrophilic anionic partner. The propensity of the constituent hydrophobic and hydrophilic ions of ionic liquids for the air/water interface raises many questions regarding the self-assembly of these ions and their interactions with water molecules. How do these ions interact with water? How do hydrogen-bonding networks of water change when ions have strong propensity to the surface? Are water-anion interactions stronger than water-cation or water-water interactions? How are those interactions affected at different concentrations of ionic liquids? How does the nature of these cations and anions influence surface properties and orientation of ions at the interface? How do ionic liquids make self-assemblies at the interface, and which are the dominant forces for this process? This minireview aims to answer these questions.

Keywords: onic liquids, air/water interface, self assembly, ion-water interaction, ion-ion interaction.

Molecular Scale Simulations of the Self-Assembly of Amphiphilic Molecules: Current State-of-the-Art and Future Directions

doi: 10.13052/jsame2245-4551.2015006

Daniel T. Allen and Christian D. Lorenz
Theory & Simulation of Condensed Matter Group, Department of Physics, Strand Campus, King's College London, Strand, London WC2R 2LS, UK,

Abstract: [+]    |    Download File [ 6404KB ]   |    Read Article Online

Abstract: Gaining an understanding of the self-assembly of amphiphilic molecules has been a goal for experimental, theoretical and computational research in the field of soft matter for approximately a century. In the field of materials modelling, understanding the self-assembly of amphiphilic molecules at experimental conditions has proven to be a challenging problem and has led to several developments that have driven the entire field of computational materials science forward. In this review, we present the current-state-ofthe- art in terms of applying all-atom and coarse-grain molecular dynamics simulations in order to study the self-assembly process and the structure that results. Additionally, we present a few of the challenges that still exist with some ideas as to future directions that may be used to overcome them.

Keywords: colloids, polymers, self-assembly, molecular dynamics, all-atom, coarse-grain, implicit solvent models.

Thermoelectric properties of functionalized graphene grain boundaries

doi: 10.13052/jsame2245-4551.2015007

Leonardo Medrano Sandonas1,2,3, Rafael Gutierrez1,3, Alessandro Pecchia4, Arezoo Dianat1,3 and Giovanni Cuniberti1,3,5
1Institute for Materials Science and Max Bergmann Center of Biomaterials, Dresden University of Technology, 01062 Dresden, Germany
2Max Planck Institute for the Physics of Complex Systems, 01187 Dresden, Germany
3Dresden Center for Computational Materials Science (DCCMS), TU Dresden, 01062 Dresden, Germany
4Consiglio Nazionale delle Ricerche, ISMN, Via Salaria km 29.6, 00017 Monterotondo, Rome, Italy
5Center for Advancing Electronics Dresden, TU Dresden, 01062 Dresden, Germany

Abstract: [+]    |    Download File [ 6637KB ]   |    Read Article Online

Abstract: Thermoelectric effect enables direct conversion between thermal and electrical energy and provide an alternative route for power generation and refrigeration. Hereby it is important to find materials with a high thermoelectric performance. In this sense, in the present work, we study the behavior of the thermoelectric properties of functionalized graphene grain boundaries by employing non-equilibrium Greenís Functions formalism combined with density functional tight-binding theory (NEGF-DFTB) approach. Our results show that H and O ad-atoms affect the phonon and electron transport properties of the grain boundaries but the thermoelectric figure of merit is slightly reduced. However, grain boundaries functionalized with nitrophenyl molecules improve the thermoelectric behavior. We have also found that physisorbed molecules do not alter their transport properties. We expect our results to shed light on the potential of 2D materials for engineering highly efficient nanoscale thermoelectric devices.

Keywords: thermoelectric properties, graphene grain boundaries, functionalization, quantum transport.

Same-spin dynamical correlation effects on the electron localization

doi: 10.13052/jsame2245-4551.2015008

Stefano Pittalis1, Alain Delgado1,2, and Carlo Andrea Rozzi1
1CNR - Istituto Nanoscienze, Via Campi 213a, 41125 Modena, Italy
2Department of Physics, University of Ottawa, Ottawa, ON K1N 6N5, Canada
3Centro de Aplicaciones Tecnológicas y Desarrollo Nuclear, Calle 30 \# 502, 11300 La Habana, Cuba.

Abstract: [+]    |    Download File [ 757KB ]   |    Read Article Online

Abstract: The Electron Localization Function (ELF) - as proposed originally by Becke and Edgecombe - has been widely adopted as a descriptor of atomic shells and covalent bonds. The ELF takes into account the antisymmetry of Fermions but it neglects the multi-reference character of a truly interacting many-electron state. Electron-electron interactions induce, schematically, different kind of correlations: non-dynamical correlations mostly affect stretched molecules and strongly correlated systems; dynamical correlations dominate in weakly correlated systems. Here, within an affordable computational effort, we estimate the effects of same-spin dynamical correlations on the electron localization by means of a simple modification of the ELF.

Keywords: Electron Localization Function (ELF)

Docking of DNA duplexes on a gold surface

doi: 10.13052/jsame2245-4551.2015009

Marta Rosa1,2 Daria B. Kokh3, Stefano Corni2, Rebecca Wade3,4,5 and Rosa Di Felice2,6
1Department of Physics, University of Modena and Reggio Emilia, Modena, Italy
2Center S3, CNR Institute of Nanoscience, Via Campi 213/A, 41125 Modena, Italy
3Heidelberg Institute for Theoretical Studies (HITS)
3Molecular and Cellular Modelling Group, Heidelberg Institute for Theoretical Studies (HITS), Schloss-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany
4Zentrum für Molekulare Biologie der Universität Heidelberg (ZMBH), DKFZ-ZMBH Alliance, Im Neuenheimer Feld 282, 69120 Heidelberg, Germany
5Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University, Im Neuenheimer Feld 368, 69120 Heidelberg, Germany
6Department of Physics and Astronomy, University of Southern California, Los Angeles, CA 90089, USA

Abstract: [+]    |    Download File [ 688KB ]   |    Read Article Online

Abstract: Understanding the interaction of DNA molecules with hard substrates is a crucial step both for the study of DNA and for the development of new nanotechnology applications, as the adsorption on hard surfaces strongly influences the shape and properties of DNA itself. We developed a multiscale approach based on electronic structure calculations and molecular simulations, able to investigate the interaction of DNA molecules with a hard inorganic surface and to describe the adsorption configurations. Here we present our approach and we discuss preliminary results obtained with docking calculations of the adsorption of DNA molecules on Au(111). We obtained two main adsorption configurations, with DNA oligomers adsorbed parallel or tilted with respect to the surface. Our results evidence the importance of an accurate description of Lennard-Jones interactions between nucleobases and gold atoms in the DNA adsorption process.

Keywords: DNA

River Publishers: Journal of Self-Assembly and Molecular Electronics (SAME)