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- W3000342938 endingPage "037306" @default.
- W3000342938 startingPage "037306" @default.
- W3000342938 abstract "We propose general principles to construct two-dimensional (2D) single-atom-thick carbon allotropes. They can be viewed as the generalization of patterning Stone–Walse defects (SWDs) by manipulating bond rotation and of patterning inverse SWDs by adding (or removing) carbon pairs on the pristine graphene, respectively. With these principles, numerous 2D allotropes of carbon can be systematically constructed. Using 20 constructed 2D allotropes as prototypical and benchmark examples, besides nicely reproducing all well-known ones, such as pentaheptites, T-graphene, OPGs, etc, we still discover 13 new allotropes. Their structural, thermodynamic, dynamical, and electronic properties are calculated by means of first-principles calculations. All these allotropes are metastable in energy compared with that of graphene and, except for OPG-A and C3-10-H allotropes, the other phonon spectra of 18 selected allotropes are dynamically stable. In particular, the proposed C3-11 allotrope is energetically favorable than graphene when the temperature is increased up to 1043 K according to the derived free energies. The electronic band structures demonstrate that (i) the C3-8 allotrope is a semiconductor with an indirect DFT band gap of 1.04 eV, (ii) another unusual allotrope is C3-12 which exhibits a highly flat band just crossing the Fermi level, (iii) four allotropes are Dirac semimetals with the appearance of Dirac cones at the Fermi level in the lattices without hexagonal symmetry, and (vi) without the spin–orbit coupling (SOC) effect, the hexagonal C3-11 allotrope exhibits two Dirac cones at K and K ′ points in its Brillouin zone in similarity with graphene." @default.
- W3000342938 created "2020-01-23" @default.
- W3000342938 creator A5023498466 @default.
- W3000342938 creator A5063602155 @default.
- W3000342938 creator A5073216396 @default.
- W3000342938 creator A5079753361 @default.
- W3000342938 creator A5085386208 @default.
- W3000342938 date "2020-02-01" @default.
- W3000342938 modified "2023-10-11" @default.
- W3000342938 title "General principles to high-throughput constructing two-dimensional carbon allotropes*" @default.
- W3000342938 cites W1496813987 @default.
- W3000342938 cites W1609877646 @default.
- W3000342938 cites W1761159302 @default.
- W3000342938 cites W1964076534 @default.
- W3000342938 cites W1967883617 @default.
- W3000342938 cites W1976481724 @default.
- W3000342938 cites W1978522143 @default.
- W3000342938 cites W1981368803 @default.
- W3000342938 cites W1981432390 @default.
- W3000342938 cites W1991834836 @default.
- W3000342938 cites W1991859775 @default.
- W3000342938 cites W2001532204 @default.
- W3000342938 cites W2009555700 @default.
- W3000342938 cites W2011653918 @default.
- W3000342938 cites W2019166365 @default.
- W3000342938 cites W2027563442 @default.
- W3000342938 cites W2036113194 @default.
- W3000342938 cites W2037545711 @default.
- W3000342938 cites W2041225129 @default.
- W3000342938 cites W2047985722 @default.
- W3000342938 cites W2048116550 @default.
- W3000342938 cites W2049965679 @default.
- W3000342938 cites W2051505911 @default.
- W3000342938 cites W2053606787 @default.
- W3000342938 cites W2055019368 @default.
- W3000342938 cites W2058122340 @default.
- W3000342938 cites W2061756619 @default.
- W3000342938 cites W2065586875 @default.
- W3000342938 cites W2067026508 @default.
- W3000342938 cites W2082215061 @default.
- W3000342938 cites W2083222334 @default.
- W3000342938 cites W2088034301 @default.
- W3000342938 cites W2092188263 @default.
- W3000342938 cites W2093232073 @default.
- W3000342938 cites W2094788471 @default.
- W3000342938 cites W2105685140 @default.
- W3000342938 cites W2118253891 @default.
- W3000342938 cites W2118492507 @default.
- W3000342938 cites W2118617310 @default.
- W3000342938 cites W2124820885 @default.
- W3000342938 cites W2125284466 @default.
- W3000342938 cites W2125600656 @default.
- W3000342938 cites W2133799293 @default.
- W3000342938 cites W2133987216 @default.
- W3000342938 cites W2137859289 @default.
- W3000342938 cites W2137938643 @default.
- W3000342938 cites W2173793657 @default.
- W3000342938 cites W2186991929 @default.
- W3000342938 cites W2193311020 @default.
- W3000342938 cites W2300748223 @default.
- W3000342938 cites W2320365620 @default.
- W3000342938 cites W2321526952 @default.
- W3000342938 cites W2383186937 @default.
- W3000342938 cites W2397796655 @default.
- W3000342938 cites W2472306647 @default.
- W3000342938 cites W2519537844 @default.
- W3000342938 cites W2551825130 @default.
- W3000342938 cites W2556110382 @default.
- W3000342938 cites W2572453306 @default.
- W3000342938 cites W2583128999 @default.
- W3000342938 cites W2584544377 @default.
- W3000342938 cites W2586734928 @default.
- W3000342938 cites W2604928642 @default.
- W3000342938 cites W2736988783 @default.
- W3000342938 cites W2740147048 @default.
- W3000342938 cites W2747002428 @default.
- W3000342938 cites W2769677983 @default.
- W3000342938 cites W2778012918 @default.
- W3000342938 cites W2783703310 @default.
- W3000342938 cites W2787584289 @default.
- W3000342938 cites W2789315064 @default.
- W3000342938 cites W2789737711 @default.
- W3000342938 cites W2793369479 @default.
- W3000342938 cites W2804409171 @default.
- W3000342938 cites W2811133409 @default.
- W3000342938 cites W2920913181 @default.
- W3000342938 cites W2921174725 @default.
- W3000342938 cites W2936491087 @default.
- W3000342938 cites W2946548659 @default.
- W3000342938 cites W2962916921 @default.
- W3000342938 cites W2963017600 @default.
- W3000342938 cites W2963185265 @default.
- W3000342938 cites W2963965104 @default.
- W3000342938 cites W2968009855 @default.
- W3000342938 cites W2975557341 @default.
- W3000342938 cites W2975586395 @default.
- W3000342938 cites W3005738872 @default.
- W3000342938 cites W3005971773 @default.