PhD in Physics

Caterina Cocchi
Universit di Modena e Reggio Emilia
Modulating Graphene Nanostructures: a Computational Study on the Electronic, Optical and Transport Properties. Tutors: Prof. Elisa Molinari and Dr. Deborah Prezzi The interest for the outstanding properties of graphene nanostructures is continuously increasing in several fields, from fundamental research to technological applications. In this thesis different strategies are proposed to modulate the intrinsic properties of sub-nm graphene nanostructures. The introduction of organic functional groups, covalently bonded to the edges of graphene nanoflakes allows to tune their optical and electronic properties. Specifically, the controlled shift of electron affinity and ionization potential opens the possibility to design all-graphene nanojunctions (GNJs) with different gap alignments. Type-II GNJs, obtained through the interface of electron-withdrawing and donating groups within the same ribbon, are characterized by a bright optical excitation with large oscillator strength and charge transfer character. In addition we have shown that edge adsorption of a transition-metal atom allows for spin-transport selectivity in quasi-1D antiferromagnetic graphene nanoribbons. The results provide insights into the fundamental properties of graphene nanostructures and show promising perspectives in view of graphene-based optoelectronics and spintronics. Degree in Physics in 2008, University of Modena and Reggio Emilia. Thesis: Edge states and magnetic interactions in graphene nanoribbons: the case of Co adsorption, tutor E. Molinari. Schools and workshops: Hands-on tutorial on ab initio molecular simulations FHI, Berlin (2009, Poster); CINECA -18th Summer School of Parallel Computing (2009); National School On Matter Physics Physics of Spin in Materials, Chiavari (2009, Poster); FUNMARCH Workshop, Bologna (2010,Talk); Nanoexcite 2010 at SISSA; GraphITA, Laboratori Nazionali Gran Sasso (2011,Talk); HYEX2011 International Workshop, Modena (2011, Poster). She was Principal Investigator of a CINECA-ISCRA C project and teaching assistant of the course Physics, Biotechnology degree (2010- 2011). She is the first author of 3 published and 2 submitted papers in international journals.

Dottorato di Ricerca in Fisica e Nanoscienze, XXIV ciclo

unable to explain the outcomes of recent transport experiments. The aim of this Thesis is to provide a comprehensive theoretical understanding of few-electron carbon-nanotube quantum dots. The research has been performed by combining the numerical exact diagonalization of the full interacting Hamiltonian with the formulation of effective analytical models to explain the physics suggested by the numerical results. We have demonstrated that strong Coulomb interaction forces electrons to crystallize in electronic molecules, states which are extremely different from those predicted in the absence of correlation, and that we have characterized both numerically and analytically. We have also proposed the imaging of such electronic molecules by singleelectron tunnelling spectroscopy. Degree in Physics at the University of Modena and Reggio Emilia in 2008 (thesis: Few-electron states in carbon-nanotube quantum dots: A configuration-interaction study, tutors: F. Manghi and M. Rontani). Teaching assistant for the course Structure of Condensed Matter in 2009 2010-11. He has co-authored 5 papers (4 as first author): 2 published on international journals, 1 submitted and 2 in preparation. He has presented his research in national and international schools and conferences: 2011 APS March Meeting, Dallas, Texas (talk); Informal meeting of the Italian theoretical physics, Sestri Levante, (2009 talk); 52nd Course and 53rd Workshop of the International School of Solid State Physics, Erice, (2011 poster); Spin-based QIP, Konstanz, Germany, (2010 poster); 2009 DMD School, Chiavari (poster).

colloquia doctoralia
1 Febbraio 2012 ore 10.30, aula B Dipartimento di Fisica Via Campi 213/a, Modena
Programma
Dottorato di Ricerca in Fisica 10:30 11:00 11:30 12:00 Caterina Cocchi Andrea Secchi Immanuel Valpapuram Giovanna Zilibotti

Immanuel Valpapuram
Single Molecule Optical Tweezers Studies of the Unfolding/Refolding Processes of Acyl-coenzyme A binding protein. Tutors: Prof. Andrea Alessandrini, Dott. Ciro Cecconi Proteins are subject to mechanical stress in a variety of biological processes. Understanding the basic principles that govern the response of proteins to force will help us understand the mechanisms by which fundamental biological processes are induced and regulated. The aim of the work presented in this thesis was twofold: i) building an optical tweezers set-up, and ii) characterizing the mechanical properties of bovine Acyl-coenzyme A binding protein (ACBP). A dual-beam force-measuring optical tweezers instrument was built that can manipulate single molecules with sub-nanometer precision and measure subpiconewton forces. This setup was used to investigate the behavior of ACBP in the presence of force. The results of these studies show that under tension ACBP unfolds and refolds in a two-state manner through memory less Markovian processes at ~ 10 pN and ~ 4 pN respectively. The three-dimensional structure of this protein displays unusual mechanical properties as it is able to undergo significant deformation (~ 5 nm in length) before committing to unfolding. To our knowledge, this is the most compliant protein structure so far studied in single molecule manipulation studies. The results of our experiments are consistent with those obtained through molecular dynamics simulations by our collaborators.

Andrea Secchi Dottorato di Ricerca in Nanoscienze e Nanotecnologie 15:00 Tahereh Ghane 15.30 Marco Govoni 16:00 Eveline Rigo
Few-body physics in carbon-nanotube quantum dots. Tutor: Dr. Massimo Rontani Carbon nanotubes are one-atom thick planes of carbon atoms folded in cylindrical shapes. Due to their high length/diameter ratio (104 108) they constitute perfect models of one-dimensional systems. When a gate potential is applied to confine the electronic motion along the axis of a semiconducting nanotube, a quantum dot is formed, which can host a tunable number of conduction electrons and represents an exciting playground for the study of lowdimensional fermions. In the few-electron regime, the relevance of Coulomb correlation makes non-interacting theories inaccurate and

Degree in Physics at the University of Madres, Sacred Heart College, Tirupattur, India 1999. Master of Science in Physics at the University of Madres, Loyola College, Chennai, India; Thesis: Studies on radiation dosimetry of Co60 gamma rays, supervisor Dr. J. Madavan (2001). Advance Masters in Nanophysics at the University of Antwerp, Belgium; Thesis: Time resolved photoluminescence investigation of charge transfer in organic solar cell materials with novel conjugated polymers , supervisor Prof. Goovaerts (2008). Two papers in preparation. School: SysSoft Computer Education, 2009, Tirupattur, India. Oral Presentation, SIF XCVII National Congress, 2011, LAquila (Italy). Poster presentation at PhD Symposium Life in motion: dynamics of molecules and systems" 2011, Barcelona (Spain).

PhD in Nanosciences and Nanotechnologies

Eveline Rigo
Silicon Based Optical Biosensors. Tutor: Prof. Stefano Ossicini and Prof. L. Pavesi The past few years have seen great advances in lab-on-a-chip technologies for genomic and proteomic analysis, due to the need for low-cost and disposable medical devices. During these three years, my research activity investigated the development of different kinds of sensors: labelled and un-labelled biosensors and polymeric slot waveguide biosensors. For the labelled approach, it was demonstrated the advantage of using an evanescent field based system, in term of sensing efficiency, with respect to a propagating light approach. For the label free approach, the proof of validity of using micro disks resonators as biosensors was achieved in the IR region and some preliminary results in the visible range, too. Finally, for the polymeric slot waveguide approach, sensitivity values comparable to those achievable using the high index material were shown. This work shows as different kind of biosensing approaches could be tailored in order to answer to specific analysis needs and to achieve integrated photonic sensors. Degree in Physics in 2008 at Trento University, (thesis: Hybrid optical waveguide polymer/silicon: characterization and fabrication, Supervisor L. Pavesi). Teaching assistant for the course "Physics and Laboratory" - degree in Electronic and Telecommunication Engineering. Schools: CMOS Photonics, 5th Optoelectronic and Photonic Winter School, 2009, Fai della Paganella, ASCOS Summer School - 2009, Madrid .Conferences: poster at SEDWAL 2008 The International Workshop on Sensitized Er doped waveguide amplifier/laser, Levico Terme 2008, oral presentation at Turkish Italian Workshop, Istanbul 2010; contribution to: FOTONICA 2010, Pisa 2010, E-MRS 2010 Spring Meeting, Strasbourg, CIMTEC2010, 5th Forum on New Materials, Montecatini, ICOE2010, Paris, , FUTURMAT, 27th International Symposium on Rarefied Gas Dynamics 2010, Pacific Grove US, SPIE, Optics and Optoelectronics, Prague 2011. Four papers published in International Journal and two manuscripts under submission.

strong role in the determination of the optical signals, which hinders the predictability of similar computations on frozen structures. Our results allow us to unravel the peculiar fingerprints of Watson-Crick and Hoogsteen H-bonding in the optical absorption spectra. Degree in Condensed Matter Physics 2008 at Ferdowsi University of Mashhad (IRAN) (thesis: The role of soliton on the electron conduction of DNA in an Electrode/DNA/Electrode structure, Supervisors: N. Shahtahmasebi, A. Ketabi). Schools and Conferences: Introduzione al Fortran 90, Introduzione al C++, Cineca, 2009. NSF/ICMR Summer School on Materials Modeling from First Principles: Theory and Practice, UC Santa Barbara, USA, (2009 poster).Fundamentals of Guanosine Assembly and Quadruplex Formation, Ischia, (2009 poster). Time-Dependent Density Functional Theory: Prospects and Applications, Spain, (2010 poster). ETSF Young Researcher Meeting, Finland, (2010 poster). Non-linear Schrodinger Equations, Modena 2010. Hands-on workshop on excitations in solids and nano- structures from first-principles, Trieste (2010 poster). 15th International Workshop on Computational Physics and Material Science, Trieste (2011 poster). ETSF Young Researcher Meeting, Naples, (2011 oral). A paper is in preparation.

Giovanna Zilibotti
Tribochemistry of diamond by ab initio calculations Tutors: Prof. M. Ferrario and Dr. Maria Clelia Righi Understanding friction at the microscopic level is a fundamental problem with important practical applications. Thanks to the advances in engineering and technology, the interest in nanotribology and in the study of the processes taking place in a sliding system is increasing. We focused on the study of the tribological properties of diamond, the stiffest and hardest known material. We proposed a method to calculate, ab initio, the work of adhesion and the shear strength of surfaces in contact. We demonstrated that i) fully passivated diamond surfaces present low adhesion, ii) the relative orientation and alignment of fully hydrogenated surfaces do not influence their adhesion and iii) the main cause of friction and wear of diamond is the formation of surface dangling bonds. We described, by means of CarParrinello Molecular Dynamics simulations, the tribochemical reactions which produce the passivation of diamond surfaces in tribological conditions. Diamond interfaces, containing different types and amounts of confined molecules have been considered. Moreover we studied the dissociation of water molecules, confined at diamond interfaces, under the effect of an external load. Degree in Physics in 2008 at University of Modena and Reggio Emilia (Thesis Adesione ed attrito tra superfici di diamante in presenza di adsorbati; Supervisors: Prof. Mauro Ferrario and Dr. M. Clelia Righi). Four papers published in International Journals as first author, one paper submitted and two in preparation. Assistant Lecturer on Physics for biologists (2009 and 2010). Schools: First principles molecular dynamics simulations in condensed matter and molecular physics Lyon, 2008; Handson Tutorial on Ab Initio Molecular Simulations: Toward a First Principles Understanding of Materials Properties and Functions Berlin, 2009 (Poster). Conferences: 22nd General Conference of the Condensed Matter Division of the European Physical Society Rome, 2008 (Poster); ECOSS 26 Parma, 2009 (Poster); Theoretical Modeling and Experimental Simulations in Tribololgy Cargese, 2010 (Poster); MMM2010 Freiburg, 2010 (Oral); Joint ICTP-FANAS Conference on Trends in Nanotribology, 2011 (Poster).

Marco Govoni
Coulomb-driven recombinations in semiconductors: from bulk to nanocrystals Tutors: Prof. Stefano Ossicini and Dr. Ivan Marri The study of photoexcited carrier dynamics is a fundamental issue for photovoltaic applications. Due to the complexity imposed by the variety of carrier recombination mechanisms, the precise nature of the loss mechanisms is currently subject of intense debate. Numerical simulations, where nonradiative recombination mechanisms can be explicitly isolated, are used to quantify the importance of different loss path. Therefore they give helpful information for the optimization of the solar cell efficiency. Auger recombination (AR) and its counterpart impact ionization (II) are two of the most important nonradiative recombination mechanisms driven by the screened Coulomb interaction. The research activity presented in this thesis focused onto the study of AR and II in both Si and GaAs bulks and in spherical Si-NCs. The results of simulations shed light on the microscopic origin of such effects in both k-dispersive and low dimensional crystals, and underline the importance of an ab initio investigation of these processes. Finally, carrier multiplication effects induced by NC-NC interaction are analysed in order to interpret recent experimental results. Degree in Physics 2008 at Universit di Modena e Reggio Emilia. Thesis: "Role and applications of the vacuum force in microscopic systems", supervisor: C. Calandra. One paper published in international journal and two in preparations. Teaching assistant of "Quantum Mechanics" (2010-2011). Principal investigator of 6 HPC research grants. Conferences: ETSF Workshop (Torino, 2011, oral) ETSF YRM11 (Napoli, 2011, oral.), Italian Workshop on Computational Nanoscience (Rome, 2012, poster contrib.), Workshop on TDDFT (Benasque, 2010, poster contib.), Workshop HERODOT09 (Lille, 2009, poster), ETSF YRM09 (Berlin, 2009, poster). HPCEuropa2 short term visit at Institute Nel (Grenoble)

Tahereh Ghane
Multi-Scale Modeling of the Electronic and Optical Properties of Novel Soft-Matter DNA Tutor: Dr. Rosa Di Felice Modified DNAs are appealing because of their biological implications and for possible exploitation in nanotechnology. Indeed, recent studies proved the importance of structural fluctuation in the electronic structure of DNA motif. In this work we present a combined investigation of the dynamics and optics of triplex DNA, based on classical molecular dynamics and time-dependent density functional theory. Our approach is devised to include the effects of conformational fluctuations on the electronic structure and optical excitations of the system. We find that the structural flexibility has a