Body-Centered Tetragonal C4: A Viable sp3 Carbon Allotrope

被引：391

作者：

Umemoto, Koichiro ^{[1
]}

Wentzcovitch, Renata M. ^{[2
,3
]}

Saito, Susumu ^{[4
]}

Miyake, Takashi ^{[5
]}

机构：

[1] Univ Minnesota, Dept Geol & Geophys, Minneapolis, MN 55455 USA

[2] Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA

[3] Univ Minnesota, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA

[4] Tokyo Inst Technol, Dept Phys, Meguro Ku, Tokyo 1528551, Japan

[5] AIST, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan

来源：

PHYSICAL REVIEW LETTERS | 2010年 / 104卷 / 12期

基金：

美国国家科学基金会;

关键词：

X-RAY-DIFFRACTION; HIGH-PRESSURE; MOLECULAR-DYNAMICS; POLYCRYSTALLINE DIAMOND; TRANSPARENT PHASE; HEXAGONAL DIAMOND; ROOM-TEMPERATURE; ELECTRON-GAS; SOLID C-60; GRAPHITE;

D O I：

10.1103/PhysRevLett.104.125504

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have investigated by first principles the electronic, vibrational, and structural properties of bct C-4, a new form of crystalline sp(3) carbon recently found in molecular dynamics simulations of carbon nanotubes under pressure. This phase is transparent, dynamically stable at zero pressure, and more stable than graphite beyond 18.6 GPa. Coexistence of bct C-4 with M carbon can explain better the x-ray diffraction pattern of a transparent and hard phase of carbon produced by the cold compression of graphite. Its structure appears to be intermediate between that of graphite and hexagonal diamond. These facts suggest that bct C-4 is an accessible form of sp(3) carbon along the graphite-to-hexagonal diamond transformation path.

引用

页数：4

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