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Towards Rational Design of Functional Nanostructures: Predictive Theory Based on “Mechanism-Structure-Property” Paradigm
Yufeng Zhao
National Renewable Energy Laboratory
The rapid progress in supercomputer technology and first-principles methods provides much more opportunities than before for bottom-up design of new materials, based on mechanistic modeling. Traditionally, the “structure-property” paradigm is widely used to guide research in materials science. The “property” part, representing the function of materials, is the interface between material sciences and engineering. The “structure” part, representing the materials to be designed, is considered as the core of material sciences. However, we show here that a “mechanism” part must be added to the basic paradigm, in order to take the advantage of atomistic modeling. The term “mechanism” refers to basic atomistic processes involved in material formation and their driving forces including localized chemical bonds, long-range electrostatic attraction or repulsion, delocalized electronic effect, etc. Therefore, the framework of predictive theory for material design should be constructed on the basis of a “mechanism-structure-property” paradigm with the “mechanism” part emphasized. We will show a brief picture of relationship between these three parts, out of which general principles can be derived to guide material design. As case studies, we will discuss the formation of nanoscale structures such as junctions of carbon nanotubes, silicon nanowires and nanoparticles, organometallic nanostructures, and layered structures with versatile valence, and their potential application in microelectronics, hydrogen storage, catalysis, and metal-ion batteries.
References:
- Y. Zhao et al, “Charge-Driven Structure Transformation and Valence Versatility of Boron Layers in Magnesium Borides” submitted.
- Y. Zhao et al, “Prediction Diamond-like, metallic boron structures” Chem. Phys. Lett. 496, 280 (2010).
- Y. Zhao, S. B. Zhang, Y.-H. Kim, and M. J. Heben, “Theory of Hydrogen Storage in Nanoscale Materials” in The Oxford Handbook of Nanoscience and Technology, Ed. by A. Narlikar and Y. Y. Fu, Oxford University Press, (2010) pp699-735, Vol. III.
4. Y. Zhao, M. T. Lusk, A. C. Dillon, M. J. Heben and S.B. Zhang, “Boron-Based Organometallic Nanostructures: Hydrogen Storage and Structure Stability.” Nanolett. 8, 157 (2008).
- Y. Zhao, Y.-H. Kim, A.C Dillon, M.J. Heben and S.B. Zhang “Hydrogen Storage in Novel Organometallic Buckyballs.” Phys. Rev. Lett 94, 155504 (2005).
6. Y. Zhao, Y.-H. Kim, M.-H. Du, and S.B. Zhang, “First-Principles Prediction of Icosahedral Quantum Dots for Tetravalent Semiconductors”
Phys. Rev. Lett 93, 015502 (2004).
- Y. Zhao and B.I. Yakobson, “What Is the Ground-State Structure of the Thinnest Si Nanowires”, Phys. Rev. Lett 91, 035501 (2003).
- Y. Zhao, B.I. Yakobson and R.E. Smalley, “Dynamic Topology of Fullerene Coalescence” Phys. Rev. Lett 88, 185501 (2002).
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