DFT dataset for $\delta$-graphynes composed of hexagons linked by double carbon chains

This dataset contains density functional theory (DFT) calculations for $\delta$-graphyne, a class of two-dimensional (2D) hybrid carbon nanostructures consisting of a network of hexagonal rings interconnected by double carbon chains. The calculations of structural, magnetic and electronic properties were performed using the VASP package [1]. Structural optimizations were carried out for chain with the number of carbon atoms ranging from 6 to 10. Odd-numbered chain configurations were found to be unstable toward spontaneous interchain cross-linking. Depending on the number of cross-links, various magnetic states were identified, including non-magnetic (NM), ferromagnetic (FM) with parallel spins on adjacent chains, and antiferromagnetic (AFM) with antiparallel spins. The dataset provides optimized atomic geometries, electronic band structures, and magnetic property data across all evaluated configurations. Additionally, the effect of varying the unit cell angle on the relative stability of the magnetic states is included for the structure with 7-atom chains. The dynamical and thermal stability of $\delta$-graphyne was investigated via phonon and ab initio molecular dynamics simulations using the SIESTA package [2,3] managed through the Atomistic Simulation Advanced Platform (ASAP) [4,5]. [1] G. Kresse, J. Furthmüller, Phys. Rev. B 54 (1996) 11169–11186. DOI: 10.1103/PhysRevB.54.11169. [2] J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys. Condens. Matter 14, 2745–2779 (2002). DOI: 10.1088/0953-8984/14/11/302 [3] A. García, N. Papior, A. Akhtar, E. Artacho, V. Blum, E. Bosoni, P. Brandimarte, M. Brandbyge, J. I. Cerdá, F. Corsetti, R. Cuadrado, V. Dikan, J. Ferrer, J. Gale, P. García-Fernández, V. M. García-Suárez, S. García, G. Huhs, S. Illera, R. Korytár, P. Koval, I. Lebedeva, L. Lin, P. López-Tarifa, S. G. Mayo, S. Mohr, P. Ordejón, A. Postnikov, Y. Pouillon, M. Pruneda, R. Robles, D. Sánchez-Portal, J. M. Soler, R. Ullah, V. Wenzhe Yu, J. Chem. Phys. 152, 204108 (2020). DOI: 10.1063/5.0005077 [4] F. Marchesin, P. Koval, Y. Pouillon, I. Lebedeva, A. García, M. García-Mota, and A. Kimmel, Atomistic Simulation Advanced Platform (ASAP) for materials modelling with ab initio methods, in Psi-k Conference 2022, Lausanne (Switzerland), Abstract Book (2022). [5] Simune Atomistics, S.L., ASAP-2025.1 — Atomistic Simulation Advanced Platform, https://www.simuneatomistics.com (Accessed: Jan. 9, 2026). Acknowledgements: A.S.S. and A.M.P. acknowledge the support by the Russian Science Foundation grant No. 23-42-10010, https://rscf.ru/en/project/23-42-10010/. A.M.P. acknowledges the support by project FFUU-2024-0003 of the Institute of Spectroscopy of the Russian Academy of Sciences, Russia. S.A.V. and N.A.P. acknowledge support by the Belarusian National Research Program "Convergence-2030''. The work of A.S.S. and A.A.K. was supported by the State Assignment of the National Research Centre "Kurchatov Institute" and has been carried out using computing resources of the federal collective usage center Complex for Simulation and Data Processing for Mega-science Facilities at NRC "Kurchatov Institute”, http://ckp.nrcki.ru/. I.V.L. acknowledges funding from the Diputación Foral de Gipuzkoa under the Quantum Gipuzkoa program and the technical and human support provided by the DIPC Supercomputing Center.