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Body-Centered OrthorhombicC16: A Novel Topological Node-Line Semimetal

“…Our findings should facilitate further exploration of this class of intriguing materials. The excellent match between the simulated and measured xray diffraction patterns suggest the presence of boc-C 16 phase in detonation and chimney soot [36][37][38], which is mixed with other carbon phases. A major challenge is to find a route toward more effective synthesis of bco-C 16 for more detailed studies.…”

“…2) due to its complementary chirality as mentioned above. These structural and energetic results suggest that bco-C 16 is a likely candidate of the intriguing new carbon phase observed in the detonation and chimney soot [36][37][38].…”

“…The prominent peak around 26.5 o is attributed to the graphite (002) diffraction, and the weak peak around 43.7 o , matching that of the diamond (111) diffraction, indicates the presence of a small amount of cubic diamond. The most distinct feature of the measured XRD spectra is a strong peak at 30 o that does not match any previously known carbon phases [36][37][38]; the high intensity and sharpness of this peak along with its consistent presence in different experiments suggest that a new crystalline carbon phase has been produced. Our simulated XRD results show that the main (101) diffraction peak of bco-C 16 perfectly matches this previously unexplained peak.…”

“…Recent studies unveiled a new type of stable chiral framework structures comprising 3-fold, 4-fold [30] and 6-fold [31] helical chains in all-sp 2 bonding networks connected by ethene-type planar π-conjugation. This discovery offers a new strategy for finding viable all-sp 2 carbon structures and helping solve yet unidentified carbon phases found in carbon blacks, carbon soot and fullerene soot [32][33][34][35][36][37][38].…”

“…Totalenergy calculations show that bco-C 16 is comparable to solid fcc-C 60 in energetic stability, and its dynamic stability is verified by phonon and molecular dynamics simulations. An excellent match of simulated and measured x-ray diffraction spectra indicates the presence of bco-C 16 in detonation and chimney soot [36][37][38]. Electronic band structure calculations show that bco-C 16 belongs to a new class of topological node-line semimetals, which exhibit novel electronic and transport properties [39][40][41][42][43][44][45][46][47][48].…”