Realistic Modeling of Nanostructures Using Density Functional Theory
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Realistic Modeling of Nanostructures Using Density Functional Theory Nicola Marzari Abstract The development of materials and devices at the nanoscale presents great challenges, from synthesis to assembly to characterization. Often, progress can only be made by complementing experimental work with electronic-structure modeling, harnessing the efficiency, predictive power, and atomic resolution of density functional theory to describe molecular architectures exactly at those scales (hundreds or thousands of atoms) where the most promising and undiscovered properties are to be engineered. Some of the next-generation technologies that will benefit first from first-principles simulations encompass areas as diverse as energy and information storage and retrieval, detection and sensing of biological and foreign contaminants, nanostructured catalysts, nanomechanical devices, hybrid organic–inorganic and biologically inspired materials, and novel computer technologies based on integrated optical and electronic platforms. This article reviews some of the recent successes and insights gained by electronic-structure modeling, ranging from carbon nanotubes to semiconducting nanoparticles, quantum dots, and self-assembled monolayers. Keywords: computational modeling, density functional theory, electronic structure, nanoscale, nanostructure.
Introduction The ever-increasing availability of inexpensive computing power, theoretical and algorithmic innovations,1–3 and robust, refined, and user-friendly computer codes 4–7 is bringing electronic-structure modeling outside the realm of density functional theory practitioners and into the much wider community of end-user scientists. The extent of this modeling revolution should not be underestimated, especially when considering the complex challenges facing nanotechnology developments and applications. The reasons for this success are manifold, but above all, first-principles simulations have become a reliable and inexpensive probe for investigating and predicting the properties of complex materials and devices. In addition, they offer full control of the nanoscale environment, given that the structure and the boundary conditions of the systems studied are perfectly well-defined in the simulations.
MRS BULLETIN • VOLUME 31 • SEPTEMBER 2006
Such accuracy and control—coupled with the development of innovative algorithms—are shifting the research paradigms of this discipline. Electronicstructure modeling will increasingly (1) describe with quantitative, thermodynamic accuracy8,9 the properties of a chosen system, at realistic length and time scales; (2) screen for promising materials or devices, bypassing or streamlining initial synthetic routes;10–14 (3) enable the engineering of novel architectures at the nanoscale15–17 that would be challenging to grow or assemble; and (4) design and test for target properties.
Realistic Modeling of Nanostructures Although there is no universally accepted measure of what constitutes a nanostructure, the current paradigm of nanotechnology establishe
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