193 citations · 400 across the 13 of their papers we have counts for
13 papers
From cluster to nanocrystal: the continuous evolution and critical size of copper clusters revealed by machine learning
Hongsheng Liu, Luneng Zhao, Yaning Li +5
The evolution of cluster structure with size and the critical size for the transition from cluster to nanocrystal have long been fundamental problems in nanoscience. Due to limitat…
Copper Vapor Catalyzing Role in the Growth of Graphene
Yuan Chang, Shiji Li, Tianyu He +2
Cu is most used substrate to grow monolayer graphene under a temperature near melting point. In this study, we elaborated a remarkable amount of Cu clusters were continuously evapo…
Intermediates of Forming Transition Metal Dichalcogenide Heterostructures Revealed by Machine Learning Simulations
Luneng Zhao, Hongsheng Liu, Yuan Chang +4
Two-dimensional (2D) transition metal dichalcogenide (TMD) van der Waals heterostructures (vdWHs) hold promise for high-performance electronics, but their large-scale synthesis rem…
Sumanene monolayer of pure carbon: a two-dimensional Kagome-analogy lattice with desirable band gap, ultrahigh carrier mobility and strong exciton binding energy
Xiaoran Shi, Weiwei Gao, Hongsheng Liu +5
Design and synthesis of novel two-dimensional (2D) materials that possess robust structural stability and unusual physical properties may open up enormous opportunities for device…
Robust Sandwiched B/TM/B Structures by Metal Intercalating into Bilayer Borophene Leading to Excellent Hydrogen Evolution Reaction
Yuan Chang, Hongsheng Liu, Jiaxu Liu +3
Bilayer borophene, very recently synthesized on Ag and Cu, possesses extremely flat large surface and excellent conductivity. Besides, the van der Waals gap of bilayer borophene ca…
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…
Parametrization of the Fe-Owater cross-interaction for a more accurate Fe3O4/water interface model and its application to a spherical Fe3O4 nanoparticle of realistic size
Paulo Siani, Enrico Bianchetti, Hongsheng Liu +1
The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through the comparison with sophisticated quantum mechanical…
"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…
Insight into the interface between FeO(001) surface and water overlayers through multiscale molecular dynamics simulations
Hongsheng Liu, Enrico Bianchetti, Paulo Siani +1
In this work we investigate the FeO(001) surface/water interface by combining several theoretical approaches, ranging from a hybrid functional method (HSE06) to density-fun…
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…
Point defects in epitaxial silicene on Ag(111) surface
Hongsheng Liu, Haifeng Feng, Yi Du +3
Silicene, a counterpart of graphene, has achieved rapid development due to its exotic electronic properties and excellent compatibility with the mature silicon-based semiconductor…
Tuning the Band Gap in Silicene by Oxidation
Yi Du, Jincheng Zhuang, Hongsheng Liu +10
Silicene monolayers grown on Ag(111) surfaces demonstrate a band gap that is tunable by oxygen adatoms from semimetallic to semiconducting type. By using low-temperature scanning t…