C4 Carbon allotropes with triple-bonds predicted by first-principles calculations
作者： Bog G. Kim , Hyunsu Sim , Jooeun Park
DOI: 10.1016/J.SSC.2013.07.001
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摘要: Abstract New structures of body-centered, tetragonal C4 carbon allotropes containing a mixture sp (triple yne bond) and sp3 (single hybridization were designed using first-principles calculations. These three named 1-Yne, 2-Yne 3-Yne not only maintained the space group (SG# 139) carbon, but also exhibited unique physical chemical properties due to triple-like bonding. The dynamic stability these was confirmed phonon calculations, entire structure showed spectrum with an Eigen-frequency ~2250 cm−1, which is characteristic triple bond. Structure prediction by X-ray simulations performed band bond modification identified. Details bulk properties, such as lattice constant, length modulus, could be explained well simple picture
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