期刊
PHYSICAL REVIEW LETTERS
卷 116, 期 19, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.116.195501
关键词
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资金
- National Natural Science Foundation of China [11274356, 11274359, 11422428]
- Strategic Priority Research Program of the Chinese Academy of Sciences [XDB07000000]
- National 973 program of China [2011CBA00108, 2013CB921700]
- DOE [DE-NA0001982]
We identify by ab initio calculations a novel topological semimetal carbon phase in all-sp(2) bonding networks with a 16-atom body-centered orthorhombic unit cell, termed bco-C-16. Total-energy calculations show that bco-C-16 is comparable to solid fcc-C-60 in energetic stability, and phonon and molecular dynamics simulations confirm its dynamical stability. This all-sp(2) carbon allotrope can be regarded as a three-dimensional modification of graphite, and its simulated x-ray diffraction (XRD) pattern matches well a previously unexplained diffraction peak in measured XRD spectra of detonation and chimney soot, indicating its presence in the specimen. Electronic band structure calculations reveal that bco-C-16 is a topological node-line semimetal with a single nodal ring. These findings establish a novel carbon phase with intriguing structural and electronic properties of fundamental significance and practical interest.
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