Three Dimensional Metallic Carbon from Distorting sp3-Bond

被引：42

作者：

Cheng, Yong ^{[1
]}

Meinik, Roderick ^{[2
,3
]}

Kawazoe, Yoshiyuki ^{[4
,5
]}

Wen, Bin ^{[1
]}

机构：

[1] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China

[2] Wilfrid Laurier Univ, Interdisciplinary Res Inst MS2Discovery, 75 Univ Ave West, Waterloo, ON N2L 3C5, Canada

[3] BCAM Basque Ctr Appl Math, E-48009 Bilbao, Spain

[4] Tohoku Univ, New Ind Creat Hatchery Ctr, Aoba Ku, 6-6-4 Aramaki Aza Aoba, Sendai, Miyagi 9808579, Japan

[5] Russian Acad Sci, Siberian Branch, Inst Thermophys, 1 Lavyrentyev Ave, Novosibirsk 630090, Russia

来源：

CRYSTAL GROWTH & DESIGN | 2016年 / 16卷 / 03期

基金：

中国国家自然科学基金; 加拿大自然科学与工程研究理事会;

关键词：

AB-INITIO CALCULATION; ELECTRONIC-PROPERTIES; LATTICE-DYNAMICS; 1ST-PRINCIPLES;

D O I：

10.1021/acs.cgd.5b01490

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Owing to the outstanding properties of metallic carbon as well as their great potential applications, design and synthesis of metallic carbon have long attracted considerable attention. In this work, a new three-dimensional metallic carbon (dubbed as. Tri-C-9) has been built by distorting the sp(3) hybridization bond. Our first-principles calculations results indicate that Tri-C-9 is a metastable metallic carbon, and that the metallic behavior of Tri-C-9 originates from the pi bonds near Fermi level. This study offers a new way to design all-sp(3) hybridized metallic carbon via distorting the sp(3)-bond. In addition, a feasible synthesis route for Tri-C-9 has been proposed by compressing graphite.

引用

页码：1360 / 1365

页数：6

共 44 条

[1] Spectroscopic Evidence of Carbon Nanotubes' Metallic Character Loss Induced by Covalent Functionalization via Nitric Acid Purification [J].

Bergeret, Celine ;

Cousseau, Jack ;

Fernandez, Vincent ;

Mevellec, Jean-Yves ;

Lefrant, Serge .

JOURNAL OF PHYSICAL CHEMISTRY C, 2008, 112 (42) :16411-16416

[2] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[3] A metallic carbon allotrope with superhardness: a first-principles prediction [J].

Bu, Hongxia ;

Zhao, Mingwen ;

Dong, Wenzheng ;

Lu, Shuangwen ;

Wang, Xiaopeng .

JOURNAL OF MATERIALS CHEMISTRY C, 2014, 2 (15) :2751-2757

[4] 1ST-PRINCIPLES STUDY OF THE ELECTRONIC-PROPERTIES OF GRAPHITE [J].

CHARLIER, JC ;

GONZE, X ;

MICHENAUD, JP .

PHYSICAL REVIEW B, 1991, 43 (06) :4579-4589

[5] Modeling hardness of polycrystalline materials and bulk metallic glasses [J].

Chen, Xing-Qiu ;

Niu, Haiyang ;

Li, Dianzhong ;

Li, Yiyi .

INTERMETALLICS, 2011, 19 (09) :1275-1281

[6] AB-INITIO CALCULATION OF THE STRUCTURAL AND ELECTRONIC-PROPERTIES OF CARBON AND BORON-NITRIDE USING ULTRASOFT PSEUDOPOTENTIALS [J].

FURTHMULLER, J ;

HAFNER, J ;

KRESSE, G .

PHYSICAL REVIEW B, 1994, 50 (21) :15606-15622

[7] BRILLOUIN-SCATTERING IN DIAMOND [J].

GRIMSDITCH, MH ;

RAMDAS, AK .

PHYSICAL REVIEW B, 1975, 11 (08) :3139-3148

[8]

Hafner J., 2012, HAMILTONIANS PHASE D, V70

[9] Hybrid functionals based on a screened Coulomb potential [J].

Heyd, J ;

Scuseria, GE ;

Ernzerhof, M .

JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (18) :8207-8215

[10] THE ELASTIC BEHAVIOUR OF A CRYSTALLINE AGGREGATE [J].

HILL, R .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1952, 65 (389) :349-355

← 1 2 3 4 5 →