Molecular scale energy dissipation in oligothiophene monolayers measured by dynamic force microscopy

Martínez, Nicolás; Kamiński, Wojciech; Gómez, César Cinesi; Albonetti, Cristiano; Biscarini, Fabio; Pérez, Rúben; García, Ricardo García

doi:10.1088/0957-4484/20/43/434021

Cited by 30 publications

(40 citation statements)

References 38 publications

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“…3.4.5 AFM dissipation and Kelvin probe force microscopy (KPFM) In addition, DFT simulations performed with the FIREBALL code have shed more light into the energy dissipation at atomic scale [147][148][149] observed in AFM or the atomic contrast recently observed in KPFM [150]. In this case, simulations using the FIREBALL code provided more insight into the origin of the atomic resolution in KPFM due the electron density redistribution induced by a formation of the chemical bond between outermost atoms of tip and sample (see Fig.…”

Section: Afm Manipulationmentioning

confidence: 99%

Advances and applications in the FIREBALLab initio tight‐binding molecular‐dynamics formalism

Lewis

Jelı́nek

Ortega

et al. 2011

Physica Status Solidi (b)

233

261

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One of the outstanding advancements in electronic-structure density-functional methods is the Sankey-Niklewski (SN) approach [Sankey and Niklewski, Phys. Rev. B 40, 3979 (1989)]; a method for computing total energies and forces, within an ab initio tight-binding formalism. Over the past two decades, several improvements to the method have been proposed and utilized to calculate materials ranging from biomolecules to semiconductors. In particular, the improved method (called FIREBALL) uses separable pseudopotentials and goes beyond the minimal sp 3 basis set of the SN method, allowing for double numerical (DN) basis sets with the addition of polarization orbitals and d-orbitals to the basis set. Herein, we report a review of the method, some improved theoretical developments, and some recent application to a variety of systems.ß 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim 1 Introduction With the increase in computational power, greater efforts have been made by the electronicstructure community to optimize the performance of quantum mechanical methods. Quantum mechanical methods have become increasingly reliable as a complementary tool to experimental research. A variety of methods exist ranging in complexity from semi-empirical methods to density-functional theory (DFT) methods to highly-accurate methods going beyond the one-electron picture. Judicious approximations enable the computational materials science community to more efficiently examine a wider range of materials questions.Otto F. Sankey was one of the early visionaries by, firstly, demonstrating that molecular-dynamics (MD) simulations can be coupled efficiently with electronic-structure methods to optimize structures and evaluate energetics of materials [1]. Secondly, his judicious approximations in the

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Section: Afm Manipulationmentioning

confidence: 99%

Advances and applications in the FIREBALLab initio tight‐binding molecular‐dynamics formalism

Lewis

Jelı́nek

Ortega

et al. 2011

Physica Status Solidi (b)

233

261

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“…surface energy hysteresis. Some reports 24 have suggested that the molecular origin of surface energy hysteresis might relate to variations in the molecular conguration of the system. Others have observed short range hysteresis and interpreted it as submolecular motion of organic lms.…”

Section: This Approximation Is Reasonablementioning

confidence: 99%

“…The instrument is currently employed by researchers in elds ranging from biology 8,9 to semiconductor theory and devices 10 and in hybrid systems. 11 With the AFM one can routinely image single nanostructures, 12,13 map heterogeneous compositional [14][15][16][17][18] and/or nanomechanical [19][20][21] properties and/ or processes, 22,23 study molecular interactions 24,25 and larger biological systems, 26,27 identify single atoms, 28 molecules 29,30 and/or chemical composition 31 and structures, 32 study the friction induced by single atomic motion 33 and, more recently, even discriminate bond order and symmetry. 34,35 The fundamental principle however is relatively straightforward; atoms, nanostructures and surfaces are probed with high precision on the lateral and vertical axes via a nanoscopic tip mounted on a microstructure, typically a micro-cantilever, by monitoring its deection.…”

Section: Introductionmentioning

confidence: 99%

Single cycle and transient force measurements in dynamic atomic force microscopy

Gadelrab¹,

Santos²,

Font

et al. 2013

Nanoscale

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The monitoring of the deflection of a micro-cantilever, as the end of a sharp probe mounted at its end, i.e. the tip, interacts with a surface, forms the foundation of atomic force microscopy AFM. In a nutshell, developments in the field are driven by the requirement of obtaining ever increasing throughput and sensitivity, and enhancing the versatility of the instrument to simultaneously map the topography and quantify nanoscale processes and properties. In the most common dynamic mode of operation, the motion of the driven cantilever is monitored at a single point on its longitudinal axis. Here, we show that from this single point a waveform is obtained that contains all the details about conservative and dissipative interactions. Then a formalism that accounts for multiple arbitrary flexural modes is developed for an indirectly driven cantilever. The formalism is shown to allow recovery of the details of the interaction even in the presence of complex and relevant hysteretic forces when the cantilever oscillates in the steady state. In a different approach, we develop a formalism that monitors the wave profile of the cantilever, i.e. the waveform at five different points on its longitudinal axis. With this formalism the interaction can be reconstructed during a single oscillation cycle even in the transient state of oscillation. Finally, we discuss the potential and advantages of the proposed methods and future technical challenges. Other standard and state of the art techniques and methods are also discussed and compared with the ones presented here. This work should also provide insight into the current high throughput-high sensitivity developments dealing with multifrequency dynamic AFM where information is recovered from multiple eigenmodes.

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“…The experimental details and a brief description of the theoretical aspects of this combined study has been already presented in reference [35]. Here, we focus on the theoretical challenge posed by the first-principles simulations of T6.…”

Section: Introductionmentioning

confidence: 99%

Mechanical Response and Energy-Dissipation Processes in Oligothiophene Monolayers Studied with First-Principles Simulations

Kamiński

Pérez

2010

Tribol Lett

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We present an extensive first-principles study of the interaction between a silicon oxide nanoasperity and a sexithiophene monolayer in order to investigate the individual molecular processes responsible for the energy dissipation during atomic force microscope (AFM) operation. Our approach includes not only ground-state calculations of the tip-sample interaction, but an extensive set of molecular dynamics simulations at room temperature to include the folding deformation modes that are necessary to describe properly the mechanical response on the molecular layer. With this large computational effort, we have characterized the complex configuration space of the combined tip-sample system in a function of the distance, position and orientation of the tip. We identify surface adhesion as the relevant short-range dissipation mechanism. The system is trapped, due to the presence of energy barriers that cannot be overcome even with the available thermal energy, in different bonding configurations corresponding to local energy minima during the approach and retraction of the tip. These energy barriers are responsible for breaking the adiabaticity and thus lead to force hysteresis and energy dissipation. The quantitative agreement between our calculations and experimental results for the mechanical strength and the dissipated energy supports the use of combined theoretical-experimental dynamic AFM studies in order to gain a fundamental understanding of the microscopic mechanisms involved in energy dissipation.

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Molecular scale energy dissipation in oligothiophene monolayers measured by dynamic force microscopy

Cited by 30 publications

References 38 publications

Advances and applications in the FIREBALLab initio tight‐binding molecular‐dynamics formalism

Advances and applications in the FIREBALLab initio tight‐binding molecular‐dynamics formalism

Single cycle and transient force measurements in dynamic atomic force microscopy

Mechanical Response and Energy-Dissipation Processes in Oligothiophene Monolayers Studied with First-Principles Simulations

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