37 citations · 119 across the 4 of their papers we have counts for
4 papers
Eliminating edge electronic and phonon states of phosphorene nanoribbon by unique edge reconstruction
Shi-Qi LI, Xiangjun Liu, Xujun Wang +4
Edge termination plays a vital role in determining the properties of 2D materials. By performing compelling ab initio simulations, a lowest-energy U-edge [ZZ(U)] reconstruction is…
"Inside Out" Growth Method for High-Quality Nitrogen-Doped Graphene
Sara Fiori, Daniele Perilli, Mirco Panighel +7
High-quality nitrogen-doped graphene on nickel is prepared by exploiting both the catalytic properties of nickel and the solubility of nitrogen atoms into its bulk. Following the s…
Shaping Magnetite Nanoparticles from First-principles
Hongsheng Liu, Cristiana Di Valentin
Iron oxide magnetic nanoparticles (NPs) are stimuli-responsive materials at the forefront of nanomedicine. Their realistic finite temperature simulations are a formidable challenge…
An efficient way to model complex magnetite: assessment of SCC-DFTB against DFT
Hongsheng Liu, Gotthard Seifert, Cristiana Di Valentin
Magnetite has attracted increasing attention in recent years due to its promising and diverse applications in biomedicine. Theoretical modelling can play an important role in under…