369 citations · 694 across the 5 of their papers we have counts for
5 papers
Bulk and Two-dimensional Silver and Copper Monohalides: A Unique Class of Materials with Modest Ionicity/Covalency and Ferroelasticity/Multiferroicity
Yaxin Gao, Menghao Wu, Xiao Cheng Zeng
Silver and copper monohalides can be viewed as a class of compounds in the neutral zone between predominantly covalent and ionic compounds, thereby exhibiting neither strong ionici…
Au13(8e): A Secondary Block for Describing a Special Group of Liganded Gold Clusters Containing Icosahedral Au13 Motifs
Wen Wu Xu, Xiao Cheng Zeng, Yi Gao
A grand unified model (GUM) has been proposed recently to understand structure anatomy and evolution of liganded gold clusters. In this work, besidesthe two types of elementary blo…
Van der Waals trilayers and superlattices: Modification of electronic structures of MoS2 by intercalation
N. Lu, H. Y. Guo, L. Wang +2
We perform a comprehensive first-principles study of the electronic properties of van der Waals (vdW) trilayers via intercalating a two-dimensional (2D) monolayer (ML = BN, MoSe2,…
Tuning Electronic and Magnetic Properties of Early Transition Metal Dichalcogenides via Tensile Strain
Hongyan Guo, Ning Lu, Lu Wang +2
We have performed a systematic first-principles study of the effect of tensile strains on the electronic properties of early transition-metal dichalcogenide (TMDC) monolayers MX2 (…
Hydrogen storage in pillared Li-dispersed boron carbide nanotubes
Xiaojun Wu, Yi Gao, Xiao Cheng Zeng
Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotubes is capable of storing hydrogen with a mass density higher than 6.0 weight% and…