10.9k citations
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3 papers · 2 filters
Ozone adsorption on graphene: ab initio study and experimental validation
Geunsik Lee, Bongki Lee, Jiyoung Kim +1
We have investigated ozone adsorption on graphene using the ab initio density functional theory method. Ozone molecules adsorb on graphene basal plane with binding energy of 0.25 e…
Structural relaxation and Jahn-Teller distortion of LaMnO3 (001) surface
F. L. Tang, M. Huang, W. J. Lu +1
We studied in detail the structural relaxation and Jahn-Teller distortion in LaMnO3 (001) surface of the orthorhombic phase by means of classical atomistic simulation. It is found…
Modeling the Auxetic Transition for Carbon Nanotube Sheets
Vitor R. Coluci, Lee J. Hall, Mikhail E. Kozlov +4
A simple model is developed to predict the complex mechanical properties of carbon nanotube sheets (buckypaper) [Hall \textit{et al.}, \textit{Science} \textbf{320} 504 (2008)]. Fa…