5 papers
Surface Van Hove Singularity Enabled Efficient Catalysis: The Cases of CO Oxidation and Hydrogen Evolution Reactions
Liangliang Liu, Chunyan Wang, Liying Zhang +5
Surface Van Hove singularity (SVHS), defined as the surface states near the Fermi level (EF) in low-dimensional systems, triggers exciting physical phenomena distinct from bulk. We…
The Ratio Law of the Structure Evolution and Stability for TiO (-, -) Clusters
Hongbo Du, Yu Jia, Chunyao Niu +3
Most theoretical investigations about titanium oxide clusters focus on (TiO). However, many TiO clusters with are produced experimentally. In this work,…
Band gap and band alignment prediction of nitride based semiconductors using machine learning
Yang Huang, Changyou Yu, Weiguang Chen +5
Nitride has been drawing much attention due to its wide range of applications in optoelectronics and remains plenty of room for materials design and discovery. Here, a large set of…
Hydrogen adsorption-induced nanomagnetism at the Si(111)-(77) surface
Xiao-Yan Ren, Chun-Yao Niu, Seho Yi +2
The creation of magnetism on non-magnetic semiconductor surfaces is of importance for the realization of spintronics devices. Especially, the coupling of electron spins within quan…
Tellurene-a monolayer of tellurium from first-principles prediction
Z. Zhu, C. Cai, C. Niu +5
A two dimensional (2D) Group-VI Te monolayer, tellurene, is predicted by using the first-principles calculations, which consists of planner four-membered and chair-like six-membere…