Maosheng Miao

Dr. Maosheng Miao
Adjunct Professor


Earth Science


Ph. D (Physical Chemistry), Jilin University, China 1994

M.S. (Physical Chemistry), Jilin University, China 1991



New chemistry under high pressure: The common chemistry that we learned at ambient condition has implicit boundaries rooted in the atomic shell structure: the inner shell electrons and the outer shell orbits do not involve as major component in chemical reactions and forming chemical bonds. The chemical properties of the atoms are determined by the electrons in the outermost shell; hence, these electrons are called valence electrons. Recently, a series of studies of us showed that these conceptual boundaries are not absolute, especially under extreme conditions like high pressure. For example, we demonstrated that both the 5p electrons and the 5d empty orbitals in Cs can become reactive; making Cs behaves either like a p-block element or an anion with negative charges beyond -1 under pressure.

Structure-property relation of functional materials: Searching proper materials with desired functions and the understanding of their structure-property relations are among the most important and challenging tasks in both energy and information technology. First principles computations connect the composition and structure of matter with their properties and functions, and therefore are indispensable techniques for materials and solid state chemistry research. Not only can they help us design new materials through the search of large composition space, they can also provide us in-depth information of the atomistic and electronic structures, which can lead to the discovery of novel chemistry and physics in condensed matter. Equipped with a wide spectrum of computational methods, such as DFT with advanced functionals and large scale automatic structure search methods, my group will study novel two-dimensional materials, the surfaces and interfaces of semiconductor and other functional materials.

Computational methods development: My major interests on method development include large scale electronic structure simulation based on orbital free density funcional theory, and automatic unbiased structure search for functional materials, surfaces and interfaces etc. We recently developed an efficient method that can automatically explore the surface structures by virtue of structure swarm intelligence. While applying the method on the "simple" diamond (100) surface, we discovered a hitherto unexpected surface reconstruction featuring self-assembly of carbon nanotubes (CNTs) arrays. The intriguing covalent bonding between the neighboring tubes creates a unique feature of carrier kinetics ---one dimensionality of hole states versus two dimensionality of electron states, which may lead to novel design of superior electronics.



  1. "Pressure-stabilized lithium caesides with caesium anions beyond -1 state," Botana, J.; Miao, M.S. Nature Communications (2014) 5, 4861, doi:10.1038/ncomms5861.
  2. "Ultrathin nanotube self-embedded on diamond (100) surface," Lu, S.H.; Wang, Y.C.; Liu, H.Y.; Miao, M.S.; Ma, Y.M. Nature Communications (2014) 5, 3666,  doi:10.1038/ncomms4666.
  3. "High-pressure electrides: a predictive chemical and physical theory," Miao, M.S.; Hoffmann, R. Accounts of Chemical Research (2014) 47, 1311, doi:10.1021/ar4002922. ACS Editor’s choice.
  4. "Caesium in high oxidation states and as a p-block element," Miao, M.S. Nature Chemistry (2013) 5, 846-852, doi:10.1038/nchem.1754.
  5. "Polarization-driven topological insulator transition in a GaN/InN/GaN quantum well," Miao, M.S.; Yan, Q.M.; Van de Walle, C.G.; Lou, W.K.; Li, L.L.; Chang, K. Physical Review Letters (2012) 109, 186803, doi:10.1103/PhysRevLett.109.186803. 
  6. "Trends in the electronic structure of extended gold compounds: Implications for use of gold in heterogeneous catalysis," Miao, M.S.; Kurzman, J.A.; Mammen, N.; Narasimhan, S.; Seshadri, R. Inorganic Chemistry (2012) 51, 7569, doi:10.1021/ic3002674.
  7. "Shock wave induced chemical decomposition of RDX single crystals: quantum chemistry calculations," Miao, M.S.; Dreger, Z.A.; Patterson, J.E.; Gupta, Y.M. Journal of Physical Chemistry (2008) 112, 7383, doi:10.1021/jp8008282.
  8. "Magnetic properties of substitutional 3d transition metal impurities in silicon carbide," Miao, M.S.; Lambrecht, W.R.L. Physical Review B. (2003) 68,125204, doi:10.1103/PhysRevB.68.125204.
  9. "Stacking fault band structure in 4H SiC and its impact on electronic devices," Miao, M.S.; Limpijumnong, S.; Lambrecht, W.R.L.  Applied Physics Letters (2001) 79(26), 4360, doi:10.1063/1.1427749.


Chemistry 102, General Chemistry II