52 citations · 66 across the 5 of their papers we have counts for
5 papers
Predicting a Two-dimensional P2S3 Monolayer: A Global Minimum Structure
Hang Xiao, Xiaoyang Shi, Feng Hao +3
Based on extensive evolutionary algorithm driven structural search, we propose a new diphosphorus trisulfide (P2S3) 2D crystal, which is dynamically, thermally and chemically stabl…
The catalytic effect of water in basic hydrolysis of CO in hydrated clusters
Hang Xiao, Xiaoyang Shi, Yayun Zhang +4
The hydration of ions in nanoscale hydrated clusters is ubiquitous and essential in many physical and chemical processes. Here we show that the hydrolysis reaction is strongly affe…
Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene
Hang Xiao, Xiaoyang Shi, Feng Hao +3
ReaxFF provides a method to model reactive chemical systems in large-scale molecular dynamics simulations. Here, we developed ReaxFF parameters for phosphorus and hydrogen to give…
Prediction of a Two-dimensional Sulfur Nitride (S3N2) Solid for Nanoscale Optoelectronic Applications
Hang Xiao, Xiaoyang Shi, Feng Hao +3
Two-dimensional materials have attracted tremendous attention for their fascinating electronic, optical, chemical and mechanical properties. However, the band gaps of most 2D mater…
Prediction of a Two-dimensional Phosphorus Nitride Monolayer
Hang Xiao, Feng Hao, Xiangbiao Liao +3
Today, 2D semiconductor materials have been extended into the nitrogen group: phosphorene, arsenene, antimonene and even nitrogene. Motivated by them, based upon first-principles d…