Articles you may be interested in Engineering of optical polarization based on electronic band structures of A-plane ZnO layers under biaxial strains J.

Abstract Holey graphyne (HGY), a novel two-dimensional (2D) single-crystalline carbon allotrope, was recently synthesized by Castro–Stephens coupling reaction. The naturally existing uniform periodic holes in the 2D carbon–carbon network demonstrate its promising potential energy storage. Herein, we conduct density functional theory (DFT) calculation and ab initio molecular dynamics simulations...

Owing to the unified and tunable pore size, two-dimensional graphyne membranes show excellent performance in realm of gas transport separations. The impacts environmental conditions on size a porous membrane are ignored previous studies. Using molecular modeling techniques, we here probe accessible γ-graphyne under various pressure temperature conditions. First, by assessing permeation through ...

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