Faculty Members
Dr. Xiao Cheng Zeng
Ameritas University Professor
Willa Cather Emeritus Professor
For more information on my research, please visit my research page.
Student Members
Chad Killblane
Rhitankar Pal
Nan Shao
My research is focused on the computer simulations of clusters, such as carbon, gold and zintl clusters. Semi-empirical density-functional based tight-binding method (DFTB) and empirical potentials are combined with basin-hopping (BH) global search programs to search for the low-lying energetic structures. Subsequent geometric optimizations and property analysis are performed by ab initio and density-functional theory (DFT) calculations to determine the relative stability of various candidate clusters. For Au catalysis, the catalytical ability of gold-cage clusters for CO oxidation reaction are studied theoretically.
Jun Wang
My research mainly focuses on the study of basic thermodynamic properties (i.e. melting point and surface tension) of model materials such as LJ fluids, Stockmayer fluids, water and silicon based on classical molecular dynamics (MD) simulations. The main idea of MD simulation is to solve Newtonian equations of motion for a many-particle system. The Newtonian equations of motion only allow the system to evolve under NVE ensemble. However, different methods have been developed to modify Newtonian equations to allow the system to evolve under different ensembles such as NVT, NPT, NPH. Those extended ensembles enable the system to be studied in similar experimental conditions. My main work is to modify some popular MD programs or write own code to meet my research goal. Although coding is a time consuming process, it will allow me to completely control the simulation methods and perform the simulations in a transparent box instead of a black box.
Post Doctoral Associates
Yi Gao
My research involves theoretical investigation and prediction of new clusters,
including Au-clusters, Si-clusters and fullerenes. I also perform theoretical study of the catalystic reactions of the gold clusters, as well as theoretical investigation of the potential hydrogen-storage materials.
Yong Pei
My major research interest is to understand and search novel cluster structures. Currently my researches include
- The stabilization of novel fullerene cage structures of the silicon clusters;
- The understanding of novel planar multicoordinate structure of carbon atom in the binary carbon-boron cluster;
- The search of possible structure containing the planar hypercoordinate carbon atom;
- The structural envolutions and dynamics of the pure, protonated, and anion water clusters.
Xiaojun Wu
The main purpose of my research is to theoretically study the chemical and physical properties of new materials at nano-scale, including nanotubes, nanocones, nanoscrolls, nanocages and nanoribbon. By using the well-established theoretical methods, the structural, electronic and mechanical properties of these materials, as well as their chemical reactivity are predicted. These studies are meaningful for their potential applications in electronic devices, biologic devices, and hydrogen storage.
Research Technologist
Jaeil Bai
Jaeil Bai is a Research Technologist.
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