Atomic structure and mechanical properties of carbyne

Abstract

The atomic structure and mechanical properties of the carbyne (monatomic linear chains), containing from 2 to 21 carbon atoms, are theoretically investigated by ab-initio methods. We demonstrate the existence of a stable cumulene-structure in the inner part of chains with the number of atoms N>=10. We present a general stress-strain diagram of chains until the moment when they break, which enables to determine their strength, elasticity and fragility. For chains with N>=4, the relationship between the strength of the chain and the binding energy of the edge atom in the chain is established. The existence of scale-effect and "even-odd" effect for such properties as strength, elasticity and fragility is observed. We demonstrate that the 5-atom carbon chains show the maximum strength value.Comment: 8 pages, figure

Static structures of strained carbon chains: DFT-modeling vs classical modeling of the chain with Lennard-Jones potential

“…The structures that take place before the bifurcation are completely similar to those discussed in [4,5]. It can be seen from Fig.…”

“…Most of these methods are based on the density functional theory [1][2][3], implemented in a number of powerful computational packages, such as ABINIT, Quantum Espresso, VASP, and others. Many interesting results were obtained in this way [4][5][6][7][8][9][10][11].…”

“…The static structures of the short strained carbon chains were studied in detail in [4,5]. In particular, these works discuss the fact that distribution of bond lengths and many other properties of such chains depend on the parity of the number of atoms in the chain.…”

Wannier functions of cumulene: A tight‐binding approach

“…() observed and calculated a strain‐induced metal–semiconductor transition, and Timoshevskii et al. () reported a theoretical study of the atomic structure and mechanical properties. Further theoretical insights should be expected from the application of WFs to the investigation of localized states in these one‐dimensional structures.…”

“…In 2013, Fei et al [30] presented the quasiparticle energy and optical absorption by using ab initio many-body approaches. More recently, Huang et al [31] investigated plasmonlike resonances, La Torre et al [32] observed and calculated a strain-induced metal-semiconductor transition, and Timoshevskii et al [33] reported a theoretical study of the atomic structure and mechanical properties. Further theoretical insights should be expected from the application of WFs to the investigation of localized states in these one-dimensional structures.…”