Itoh Masahiro, Kotani Motoko, Naito Hisashi, Sunada Toshikazu, Kawazoe Yoshiyuki, Adschiri Tadafumi
Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Aoba-ku, Sendai 980-8577, Japan.
Phys Rev Lett. 2009 Feb 6;102(5):055703. doi: 10.1103/PhysRevLett.102.055703. Epub 2009 Feb 4.
Recently, mathematical analysis clarified that sp;{2} hybridized carbon should have a three-dimensional crystal structure (K4) which can be regarded as a twin of the sp;{3} diamond crystal. In this study, various physical properties of the K4 carbon crystal, especially for the electronic properties, were evaluated by first principles calculations. Although the K4 crystal is in a metastable state, a possible pressure induced structural phase transition from graphite to K4 was suggested. Twisted pi states across the Fermi level result in metallic properties in a new carbon crystal.
最近,数学分析表明,sp² 杂化碳应具有三维晶体结构(K4),该结构可被视为 sp³ 金刚石晶体的孪晶。在本研究中,通过第一性原理计算评估了 K4 碳晶体的各种物理性质,尤其是电子性质。尽管 K4 晶体处于亚稳态,但有人提出可能存在压力诱导的从石墨到 K4 的结构相变。费米能级上扭曲的 π 态导致了这种新型碳晶体具有金属性质。