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Materials Discovery, Design and Synthesis

Core Research Areas: Materials Chemistry, Biomolecular Materials, and Synthesis and Processing Science

This program area supports fundamental research on design, synthesis and discovery of novel materials and material constructs, and development of innovative synthesis and processing methods. Major research thrusts include:

  • Nanoscale chemical synthesis and organization of nano-materials into macroscopic structures
  • Solid state chemistry – exploratory synthesis and discovery of new classes of energy-related materials such as superconductors, magnets, thermoelectrics and ferroelectrics
  • Polymers and polymer composites
  • Surface and interfacial chemistry – electrochemistry, electro-catalysis, molecular level understanding of friction, adhesion and lubrication
  • Basic research in synthesis and processing science – for developing innovative synthesis techniques, to understand the physical phenomena that underpin materials synthesis such as diffusion, nucleation and phase transitions, and to develop in situ monitoring and diagnostic capabilities
  • Fundamental research in biomimetic/bioinspired functional materials and complex structures, and materials aspects of energy conversion processes based on principles and concepts of biology


Chemical and Mechanical Properties of Surfaces, Interfaces and Nanostructures

Program Leader: Miquel Salmeron
Co-PI's: Gabor A. Somorjai, Peidong Yang

The purpose of this program is to carry out atomic-level studies of surfaces and nanomaterials, focusing on their chemical, mechanical and physical properties: structure, diffusion, reactions, catalysis, friction and wear. Molecular level knowledge generated by these studies will speed the development of novel catalysts with higher activity and selectivity.  Studies will also lead to the discovery of novel materials at the nanometer scale with unique mechanical, chemical and optical properties; and of materials with improved mechanical properties of adhesion, friction, and wear. To accomplish these goals, we use materials in the form of single crystals, biointerfaces and nanoparticles. We develop methods for synthesizing nanocrystals with narrow particle size distribution and well-defined shape. We develop new instrumentation for the characterization of our materials under the widest possible range of operating conditions: under vacuum, at ambient pressure, and at the solid-liquid interface. This includes sum frequency generation (SFG) surface vibrational spectroscopy, high pressure scanning tunneling microscopy (HPSTM) and ambient pressure X-ray photoelectron spectroscopy (APXPS). . The results of this project benefit many energy based industries, including chemical, petroleum, mechanical, electronics, and solar energy.


C. Chen et al. Highly Crystalline Multimetallic Nanoframes with Three-Dimensional Electrocatalytic Surfaces. Science 343, 1339-1334 (2014).

X. Feng, S. Maier, M. Salmeron. Water Splits Epitaxial Graphene and Intercalates. J. Am. Che. Soc.134, 5662–5668 (2012).

J.S. Choi, J.S. Kim, I.S. Byun, D.H. Lee, M.J. Lee, B.H. Park, C. Lee, D. Yoon, H. Cheong, K.H. Lee, Y.W. Son, J.Y. Park, and M. Salmeron. Friction Anisotropy-Driven Domain Imaging on Exfoliated Monolayer Graphene. Science 333, 607-610 (2011).


Inorganic-Organic Nanocomposites

Program Leader: Ting Xu
Co-PI's: A. Paul Alivisatos, Tanja Cuk, Yi Liu, Miquel Salmeron, Lin-Wan Wang, Peidong Yang

Controlled assemblies of nanoparticles and organic building blocks hold promise for generating nanocomposites using different elements on the periodic table. Our long-term goal is to generate hierarchically structured nanocomposites with tunable optical, electronic and mechanical properties for energy applications. Our team aims to design and synthesize of each component, obtain hierarchical structural control over spatial organization of each building block, and engineer interface for tunable inter-component coupling. We also characterize structure-property relationship and provide guidelines and motivations for iterative design. The resultant hierarchically structured functional nanocomposites will provide a robust platform to investigate mesoscale phenomena and functionality; and to address several DOE grand challenges, such as precise control over atoms, electrons and photons, and new materials with tailored properties for energy applications including, but not limited to, light harvesting and manipulation, energy storage, catalysis and microelectronics.


M. Scheele, D. Hanifi, D. Zherebetskyy, S. T. Chourou, S. Axnanda, B. J. Rancatore, K. Thorkelsson, T. Xu, Z. Liu, L.-W. Wang, Y. Liu, and A. P. Alivisatos. PbS Nanoparticles Capped with Tetrathiafulvalenetetracarboxylate: Utilizing Energy Level Alignment for Efficient Carrier Transport. ACS Nano 8, 2532 (2014).

J.H. Engel, Y. Surendranath, and A.P. Alivisatos. Controlled doping of semiconductor nanocrystals using redox buffers. J. Am. Chem. Soc.134(32), 13200-13203 (2012).

J. Kao, S. J. Jeong, Z. Jiang, D. H. Lee, K. Aissou, C. A. Ross, T. P. Russell, and T. Xu. Direct 3-D Nanoparticle Assemblies in Thin Films via Topographically Patterned Surfaces. Advanced Materials 26(18), 2777-2781 (2014).

S. N. Raja, A. C. K. Olson, K. Thorkelsson, A. J. Luong, L. Hsueh, G. Chang, B. Gludovatz, L. Lin, T. Xu, R. O. Ritchie, and A. P. Alivisatos. Tetrapod Nanocrystals as Fluorescent Stress Probes for Electrospun Nanocomposites. Nano Letters, 13(8), 3915-3922, (2013).


Nuclear Magnetic Resonance

Program Leader: Alex Pines

The nuclear magnetic resonance (NMR) program has two complementary components. The first is the establishment of new concepts and techniques in NMR and its offspring, magnetic resonance imaging (MRI), in order to extend their applicability and enhance their capability to investigate molecular structure and organization from materials to organisms. The study and diagnostic use of nuclear spins’ interaction with each other and with other degrees of freedom requires the development of new theoretical and experimental methods; one consequence of these efforts is the design and fabrication of next-generation NMR and MRI equipment. The second component of the research program involves the application of such novel methods, together with other programs and outside laboratories and industry, to significant problems in chemistry, materials science, and biomedicine. It is the unique environment of interdisciplinary research and large-scale instrumentation capabilities at the Lawrence Berkeley National Laboratory that cultivates these innovations, their diverse applications, and technology transfer.


Emondts M., Ledbetter M.P, Pustelny S., Theis T., Patton B., Blanchard J.W, Butler M.C, Budker D., Pines A. Long-lived Heteronuclear Spin-Singlet States in Liquids at a Zero Magnetic Field. Physical Review Letters 112(7), (2014).

K.K. Palaniappan, M.B. Francis, A. Pines, and D.E. Wemmer. Molecular Sensing Using Hyperpolarized Xenon NMR Spectroscopy. Israel Journal of Chemistry 54, 104-112 (2014).

M.G. Shapiro, M.R. Sperling, L.J. Sun, G. Sun, J. Sun, A. Pines, D.V. Schaffer, and V.S. Bajaj. Genetically encoded reporters for hyperpolarized xenon MRI. Nature Chemistry, Adv Online Pub (2014).

J.W. Blanchard, M.P. Ledbetter, T. Theis, M.C. Butler, D. Budker, and A. Pines. High-Resolution Zero-Field NMR J Spectroscopy of Aromatic Compounds. Journal of the American Chemical Society 135(9), 3607-3612 (2013).

T.K. Stevens, K.K. Palaniappan, R.M. Ramirez, M.B. Francis, D.E. Wemmer, and A. Pines. HyperCEST detection of a 129Xe-based contrast agent composed of cryptophane-A molecular cages on a bacteriophage scaffold. Magnetic Resonance in Medicine 69(5), 1245-1252 (2013).

H.J. Wang, C.S. Shin, C.E. Avalos, S.J. Seltzer, D. Budker, A. Pines, and V.S. Bajaj. Sensitive magnetic control of ensemble nuclear spin hyperpolarization in diamond. Nature Communications 4, 1940 (2013).

V.S. Bajaj, J. Paulsen, E. Harel, and A. Pines. Zooming in on microscopic flow by remotely detected MRI. Science 330(6007), 1078-1081 (2010).


Physical Chemistry of Inorganic Nanostructures

Program Leader: A. Paul Alivisatos,
Co-PI's: Stephen R. Leone, Peidong Yang

Nanoscience offers unprecedented opportunities to synthesize new materials and tailor their properties for energy conversion; however, achieving high efficiencies requires an integrated system of nanomaterials, each of which is designed to perform a specialized function. Since energy conversion involves optical, electronic, and chemical processes, fundamental knowledge with charge-state detail of the individual components and their interactions is crucial to designing efficient and reliable systems. Emphasizing the synthesis and integration of inorganic nanomaterials and the characterization of their physical properties, this program has several goals: advancement in the synthetic control of nanocrystals and nanowires for their use in integrated systems; establishment of core science and technology to produce, separate, and transport charges; and measurement and interpretation of the interactions of nanostructured materials at interfaces. To achieve these goals, key physical measurements such as x-ray transient absorption spectroscopy and single-particle fluorescence methods will be applied to synthetically controlled systems. Insight gained from these studies will be used to develop integrated nanoscale devices for energy conversion applications. The combined expertise in synthesis, characterization, and device applications allows ongoing feedback between materials development, fundamental insight, and device performance, providing rapid progress to be made toward more efficient devices for energy conversion applications. Four main areas will be addressed:

  1. Inorganic-organic interfaces
  2. Semiconductor-semiconductor interfaces
  3. Semiconductor-catalyst interfaces
  4. Model systems for charge transfer in nanoscale systems


J. Vura-Weis, C.-M. Jiang, C. Liu, H. Gao, J. M. Lucas, F. de Groot, P. Yang, A. P. Alivisatos, and S. R. Leone. Femtosecond M2,3-edge spectroscopy of transition metal oxides: photoinduced oxidation state change in α-Fe2O3. J. Phys.Chem. Lett. 4, 3667 (2013).

C. Liu, J. Tang, H. Chen, B. Liu, P. Yang. A fully integrated nanosystem of semiconductor nanowires for direct solar water splitting. Nano Lett 13, 2989 (2013).

Yuk, J., Kim, K., Alemn, B., Regan, W., Ryu, J., Park, J., Ercius, P., Lee, H., Alivisatos, A., Crommie, M., Lee, J., and Zettl, A. Graphene Veils and Sandwiches. Nano Lett 11(8), 3290-3294 (2011).

Yuk, J., Park, J., Ercius, P., Kim, K., Hellenbusch, D., Crommie, M., Lee, J. , Zettl, A. and Alivisatos, A.  High-Resolution EM of Colloidal Nanocrystal Growth Using Graphene Liquid Cells. Nano Lett 11(8), 3290-3294 (2011).