基于从头计算法的三维碳同素异形体结构设计

由于独特的成键特性,在不同温度和压强下,碳具有丰富的结构特性。除了实验上已发现各种同素异形体,理论计算也预言了丰富的新结构。在本文中,我们对第一性原理计算预言的三维碳同素异形体做了综述,特别地,我们着重关注了泡沫状的碳结构。碳泡沫主要由石墨片断以各种碳键连接而成,具体多孔结构及较大的表面积。另外,针对由低维碳结构,如碳富勒烯、纳米芽、纳米管及石墨烯等组成的三维碳超结构以及其他三维碳晶体我们也做了概述。这些新型碳结构有的由混杂的sp-sp²碳或者纯sp²碳组成(H-6, bct-4, C-20, K₄等),有的质量密度比金刚石还大(C₈, hP3, tl12, tp12等),有的可以由石墨在室温高压下转化而成(M碳, bct-4碳, W碳, Z碳等)。在这些预言的碳同素异形体中,有些在将来可能在实验室合成。

Ab Initio Computation Based Design of Three-Dimensional Structures of Carbon Allotropes

Carbon can exist in many different forms at different temperatures and pressures.Some allotropes of carbon have been predicted in theory but still have not been found in nature.In this article,we mainly overview a number of three-dimensional(3D) crystalline carbon allotropes,predicted by ab initio calculations.Particular attention will be placed on the carbon foams,which possess porous structures with a large surface area.Carbon foams are mostly composed of graphite segments connected by different types of carbon bonds.We will also review 3D carbon superstructures of low-dimensional allotropes,typically built from carbon fullerenes,nanobuds,nanotubes and graphene nanoribbons,as well as various other 3D crystalline carbon structures.Some of these carbon superstructures are composed of mixed sp-sp2 carbon or pure sp2 carbon(e.g.,H-6,bct-4,C-20,K4),and some have larger mass density than diamond(C8,hP3,tl12,tp12),and some can be transformed from graphite at room temperature and high pressure(e.g.,M carbon,bct-4 carbon,W carbon,Z carbon).Some of these theoretically predicted carbon allotropes may be synthesized in the laboratory in future.