97 citations · 270 across the 9 of their papers we have counts for
9 papers
Ab initio calculations of the atomic and electronic structures of crystalline PEO3:LiCF3SO3 electrolytes
Sha Xue, Yingdi Liu, Hongli Dang +4
The PEO3:LiCF3SO3 polymer electrolyte has attracted significant research due to its enhanced stability at the lithium/polymer interface of high conductivity polymer batteries. Expe…
Parameter Estimation by Density Functional Theory for a Lattice-gas Model of Br and Cl Chemisorption on Ag(100)
Tjipto Juwono, Ibrahim Abou Hamad, Per Arne Rikvold +1
We study Bromine and Chlorine chemisorption on a Ag(100) surface, using a lattice-gas model and the quantum-mechanical Density Functional Theory (DFT) method. In this model the Br…
Bonding Configurations and Collective Patterns of Ge Atoms Adsorbed on Si(111)-7x7
Y. L. Wang, H. -J. Gao, H. M. Guo +2
We report scanning tunneling microscopy observations of Ge deposited on the Si(111)-7x7 surface for a sequence of sub-monolayer coverages. We demonstrate that Ge atoms replace so-c…
First-principles calculations for the adsorption of water molecules on the Cu(100) surface
Sanwu Wang, Yanzhao Cao, P. A. Rikvold
First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experiment…
Dopants adsorbed as single atoms prevent degradation of catalysts
Sanwu Wang, Albina Y. Borisevich, Sergey N. Rashkeev +4
The design of catalysts with desired chemical and thermal properties is viewed as a grand challenge for scientists and engineers. For operation at high temperatures, stability agai…
Ab initio Monte Carlo simulations for finite-temperature properties: Application to lithium clusters and bulk liquid lithium
Sanwu Wang, Steven J. Mitchell, Per Arne Rikvold
Ab initio Monte Carlo simulations have been performed to determine the equilibrium properties of liquid lithium and lithium clusters at different temperatures. First-principles den…