Carbon nanotubes (CNTs) with homogeneous diameters have been proven to transform into new carbon allotropes under pressure but no studies on the compression of inhomogeneous CNTs have been reported. In this study, we propose to build new carbon allotropes from the bottom-up by applying pressure on symmetry-matched inhomogeneous CNTs. We find that the (3,0) CNT with point group C3v and the (6,0) CNT with point group C6v form an all sp3 hybridized hexagonal 3060-Carbon crystal, but the (4,0) CNT with point group D4h and the (8,0) CNT with point group D8h polymerize into a sp2+sp3 hybridized tetragonal 4080-Carbon structure. Their thermodynamic, mechanical and dynamic stabilities show that they are potential carbon allotropes to be experimentally synthesized. The multiporous structures, excellently mechanical properties and special electronic structures (semiconductive 3060-Carbon and semimetallic 4080-Carbon) imply their many potential applications, such as gases purification, hydrogen storage and lightweight semiconductor devices. In addition, we simulate their feature XRD patterns which are helpful for identifying the two carbon crystals in future experimental studies.

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On single-crystal surfaces, achiral molecules may become chiral owing to confinement in two dimensions (2D). Metal phthalocyanines (MPcs) on Cu(001) and Ag(100) surfaces have exhibited a chiral electronic state. However, the chirality is not always desirable since crystal defects (grain boundaries) inevitably occur between two different chiral domains during the self-assembly of single layers. In this theoretical study, we propose to utilize metal(001) substrates with different electron configurations to mediate the azimuthal orientations of nonplanar PbPc. The results show that PbPc is chiral on Cu(001) with a partially filled s orbital (3d(10)4s(1)) but achiral on Pd(001) with a completely filled d orbital (4d(10)). The mechanism that PbPc prefers achiral azimuthal orientation rather than chiral orientation on Pd(001) is clarified. In addition, we predict that PbPc can form a (3 × 4) surface reconstruction. While it is used for data storage, the capacity is almost three orders of magnitude higher than the present storage materials.

By means of density functional theory calculations, an orthogonal boron-carbon-nitrogen compound called (3,0)-BC2N is predicted, which can be obtained by transversely compressing (3,0) carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs). Its structural stability, elastic properties, mechanical properties and electronic structure are systematically investigated. The results show that (3,0)-BC2N is a superhard material with a direct bandgap. However, its similar structures, (3,0)-C and (3,0)-BN are indirect semiconductors. Strikingly, (3,0)-C is harder than diamond. We also simulate the x-ray diffraction of (3,0)-BC2N to support future experimental investigations. In addition, our study shows that the transition from (3,0) CNTS and BNNTs to (3,0)-BC2N is irreversible.

Green-light emitting illuminant and green pearls that are currently being used for pyrotechnics are mainly composed of barium carbonate and polyvinyl chloride (PVC), which lead inevitably to the substantial generation of abundant harmful products for environmental pollution. There is thus considerable scope for the development of a novel emitting illuminant with an improved "green" composition instead of compositions incorporating barium based oxidants and polyvinyl chloride for environmental protection. For this purpose, a new composition composed of boron carbide, potassium perchlorate, and guanidine nitrate with a suitable burning rate of 5~15 mm/s required for fireworks, the high luminous intensity of 34665 Cd and spectral purity of 67.1 % at a primary wavelength of 562 nm was developed. Notably, PM10 data demonstrated that the new composition generated less than half the amount of the smoke relative to the original one. More importantly, all of the safety parameters of this new formulation meet well with the standards' requirements, i. e., a remarkable low sensitivity to friction (0 %) and impact (8 %), relative stability to electric discharge (374.4 mJ), flame (14.0 cm) and heating (unburned, unexploded at 75°C for 48 h), as well as a high ignition temperature of 504.0°C and a low moisture absorption rate (0.66 %). Taken together, the new emitting illuminant developed herein showed great potential to be used for fireworks and signal flare in both military and civilian applications.

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