Structure and Properties of Chained Carbon: Recent Ab Initio Studies

Abstract

Carbon chains or carbyne-like structures represent the next generation of 1D materials whose properties can be tuned by the chain length, doping, and the type of termination. Currently inaccessible technology of the macroscopic carbyne synthesis and characterization makes theoretical work especially valuable. The state of the art methods being applied in the field are density functional theory and molecular dynamics. This paper provides a review of the current state of research on modeling linear carbon structures and related materials. We show that even though the “static” properties of carbon chains (mechanical strength, thermal conduction, band gaps, and phonon spectra) are extensively described, there are only a few simulations of the synthesis processes that constitute the next challenge in 1D research.

Carbon Bond Breaking under Ar+-Ion Irradiation in Dependence on sp Hybridization: Car–Parrinello, Ehrenfest, and Classical Dynamics Study

“…Isolated carbon species: short chains with different terminal groups, 5 long confined chains, 6 and even closed carbon loops 7 have been obtained and studied numerically. 8 However, it is yet a challenge to synthesize a macroscopic amount of crystalline carbyne, which has at least two variations with cumulene (double bonds CC) or polyyne (alternating single and triple bonds −CC−) chains. Argon beamstimulated plasma-enhanced synthesis technology 9 was proposed more than 20 years ago for production of crystalline linear-chained carbon (LCC) films, hundreds of nanometers thick with hexagonal chain packing and an interchain distance of 5 Å.…”

“…Isolated carbon species: short chains with different terminal groups, long confined chains, and even closed carbon loops have been obtained and studied numerically . However, it is yet a challenge to synthesize a macroscopic amount of crystalline carbyne, which has at least two variations with cumulene (double bonds CC) or polyyne (alternating single and triple bonds −CC−) chains.…”

Carbon nanowires under compression and their vibrational anomalies

“…1 There are two common nite chain allotropes: 2 polyynes, with alternating single and triple carbon bonds reected in alternating bond lengths, and cumulenes, which have one repeated double bond. 1 The properties of these carbon chain structures are currently under intensive study 1,[3][4][5][6][7] along with their potential applications, such as nanoelectronics, spintronics, and nonlinear optics. 1,4,5 Carbon chains can be synthesized in solution with lengths of tens of atoms before being crystallized.…”

“…1 The properties of these carbon chain structures are currently under intensive study 1,[3][4][5][6][7] along with their potential applications, such as nanoelectronics, spintronics, and nonlinear optics. 1,4,5 Carbon chains can be synthesized in solution with lengths of tens of atoms before being crystallized. 1 However, because of their strong reactivity, protecting them is necessary, e.g., with specic end-groups.…”

Optical and Electronic Properties of Carbon-Based Nanomaterials and Composites

“…The reported results showed that a combination of substrate structure and terminal group type of the carbon chain influences the work function of the material, a property exploitable both for the electronic and sensing applications of these systems. A review of the properties of this novel material was reported in [9] summarizing the theoretical predictions of its unique properties and a comparison with available experimental data.…”