摘要
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,我们特别关注了泡沫状的碳结构。碳泡沫主要由石墨片段以各种碳键连接而成,具有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、纳米管及石墨烯带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。
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.
出处
《化学进展》
SCIE
CAS
CSCD
北大核心
2012年第6期1050-1057,共8页
Progress in Chemistry
关键词
三维碳晶体同素异形体
石墨
金刚石
碳泡沫
超结构
3D crystalline carbon allotropes
graphite
diamond
carbon foams
superstructures