345 citations · 5.8k across the 97 of their papers we have counts for
5 papers · 1 filter
Nearly Free Electron States in Graphane Nanoribbon Superlattice
Qiaohong Liu, Zhenyu Li, Jinlong Yang
Nearly free electron (NFE) state has been widely studied in low dimensional systems. Based on first-principles calculations, we identify two types of NFE states in graphane nanorib…
Rotation and dissociation dynamics of a single O2 molecule on the Pt(111) surface determined from a first principles study
Qiang Fu, Jinlong Yang, Yi Luo
The STM induced rotation and dissociation dynamics of a single oxygen molecule on the Pt(111) surface have been finally determined by first principles calculations together with a…
Nearly Free Electron States in Graphene Nanoribbon Superlattices
Shuanglin Hu, Zhenyu Li, Qiaohong Liu +3
Nearly free electron (NFE) state is an important kind of unoccupied state in low dimensional systems. Although it is intensively studied, a clear picture on its physical origin and…
Coalescence of Carbon Atoms on Cu (111) Surface: Emergence of a Stable Bridging-Metal Structure Motif
Ping Wu, Wenhua Zhang, Zhenyu Li +2
By combining first principles transition state location and molecular dynamics simulation, we unambiguously identify a carbon atom approaching induced bridging metal structure form…
First Principles NMR Signatures of Graphene Oxide
Ning Lu, Ying Huang, Haibei Li +2
Nuclear magnetic resonance (NMR) has been widely used in the graphene oxide (GO) structure study. However, the detailed relationship between its spectroscopic features and the GO s…