Yan-Bo Gai

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Identification of different isomer structures of atomic and molecular clusters has long been a challenging task in the field of cluster science. Here we present a three-dimensional (3D) assignment method, combining the energy (1D) and simulated (2D) spectra to assure the assignment of the global minimum structure. This method is more accurate and convenient(More)
Exploration of the low-lying structures of atomic or molecular clusters remains a fundamental problem in nanocluster science. Basin hopping is typically employed in conjunction with random motion, which is a perturbation of a local minimum structure. We have combined two different sampling technologies, "random sampling" and "compressed sampling", to(More)
The equilibrium geometric structures, relative stabilities, and electronic properties of Au(n)C(-) and Au(n+1)(-) (n = 1-10) clusters are systematically investigated using density functional theory with hyper-generalized gradient approximation. The optimized geometries show that one Au atom capped on Au(n-1)C(-) clusters is a dominant growth pattern for(More)
Kinetics of the reaction of NO3 radicals with tetrahydrofuran, 1, 3-dioxolane and 1, 4-dioxane at 298 K +/- 1 K and 1.01 x 10(5) Pa were investigated using a relative rate method in a self-made Teflon chamber. The objective of this study was to assess the possible impact of these volatile organic compounds (VOCs) on the environment by studying their(More)
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