Carbo-graphite: Structural, Mechanical, and Electronic Properties

摘要: The bulk structure of total and partial carbo-mers graphite, referred to as graphitynes, is investigated by first-principles calculations using the Rutgers–Chalmers nonlocal correlation functional vdW-DF2 in combination with Cooper’s exchange C09. This calculation level shown perform well for describing graphene graphite reference structures. AB- ABC-graphityne stackings are predicted be most stable, interlayer distances close one parent. atomic sparsity 2D- 3D-α-graphyne materials resulting from insertion C2 units makes them much softer than parent or respectively, but they exhibit same large elastic anisotropy. band structures, effective masses charge carriers, Fermi velocities, other electronic properties various graphyne-type carbon allotropes have been calculated depend on number acetylenic-like linkages between sp2 centers s...