Properties and Modeling

The properties of molecules, polymers, and solids are determined by their composition and structural and bonding arrangements. The interesting properties of extended carbon solids and molecules arise from carbon-carbon bonding which extends over 6 Å or more in multiple dimensions and can give them great rigidity. Although sp3 nanothreads and sp2 nanotubes are both 1D carbon materials, their properties can be expected to contrast as sharply as diamond and graphite. For example, nanothreads spontaneously self-assemble in the solid state into single crystals hundreds of microns across. The hybrid molecule/nanomaterial nature of nanothreads as hydrocarbons makes them arguably much more chemically versatile. From a traditional polymer perspective, saturated nanothreads are very rigid with a persistence length on the order of 130 nm (vs. a few nm for typical polymers), but in comparison with carbon nanotubes (persistence length of microns) and bulk solids, they are highly flexible. Unique (nano)mechanical properties can be anticipated for this ‘flexible diamond.’ Their stiffness should allow them to precisely orient molecular function on their exterior and heteroatoms in their interior relative to each other, while they are flexible enough to incorporate into cell interiors. Their ability to exfoliate suggests that they could be separated into individual nanothreads with diameters of 6 to 10 Å, making their precisely oriented surface functions readily available to a surrounding chemical environment for further functionalization. Precise orientation of functional groups enables control of self-assembly in a way that is difficult to with flexible polymers. Fully saturated degree-6 nanothreads could have the highest strength-to-weight ratio known and also exhibit a unique combination of strength, flexibility, and resilience.

Carbon nanomaterials dimensionality and hybridization
Dimensionality and hybridization of extended carbon molecules, nanomaterials, and solids.


Nanothreads fill in the last remaining entry in a matrix of the hybridization and dimensionality of extended carbon solids and nanomaterials. Their 1D sp³ bonding should make their properties as different from 1D sp² bonded nanotubes as diamond is different from graphite.
Nanothread exfoliation
After formation from benzene, the nanothreads, which have van der Waals separations between molecules, exfoliate into fibers.
Nanothreads under crossed polars
Nanothreads under crossed polars reveal their one-dimensional character.  They exfoliate into fibers, which are birefringent, consistent with the optical anisotropy predicted from their structure and crystalline arrangement.

The properties of nanothreads have been the subject of an extensive literature of investigation by theoreticians. Much of this literature regards the mechanical properties arising from their cage-like sp3 bonding, but other properties associated with changes in composition and structure have also been investigated. A listing of the relevant literature is at the end of this page.

We have also synthesized partially unsaturated degree-4 benzene nanothreads, whose rigid backbones hold nearby π orbitals in geometric relationships not seen in traditional organic conductors; these novel forms of π overlap, in a system potentially close to an sp2/sp3 transition, could show unusually strong electron-phonon coupling (and possibly superconductivity), new prospects for organic conductors, and unusual optical and optoelectronic response, especially considering the high degree of order possible in nanothread crystalline packing.

Experimental papers are bolded.

  1. Silveira, J. F. R. V., Muniz, A. R. Diamond nanothread-based 2D and 3D materials: Diamond nanomeshes and nanofoams Carbon 139, 789-800 (2018).
  2. Chen, M. M., Xiao, J., Cao, C., Zhang, D., Cui, L. L., Xu, X. M., Long, M. Q. Theoretical prediction electronic properties of Group-IV diamond nanothreads Aip Advances 8, 075107 (2018).
  3. Wang, T., Duan, P., Xu, E.-S., Vermilyea, B., Chen, B., Li, X., Badding, J. V., Schmidt-Rohr, K., Crespi, V. H. Constraining Carbon Nanothread Structures by Experimental and Calculated Nuclear Magnetic Resonance Spectra Nano Letters, DOI:10.1021/acs.nanolett.8b01736 (2018).
  4. Zhan, H. F., Gu, Y. T. Thermal conduction of one-dimensional carbon nanomaterials and nanoarchitectures Chinese Physics B 27, DOI:10.1088/1674-1056/27/3/038103 (2018).
  5. Duan, P., Li, X., Wang, T., Chen, B., Juhl, S. J., Koeplinger, D., Crespi, V. H., Badding, J. V., Schmidt-Rohr, K. The Chemical Structure of Carbon Nanothreads Analyzed by Advanced Solid-State NMR Journal of the American Chemical Society, DOI:10.1021/jacs.8b03733 (2018).
  6. Gao, J., Zhang, G., Yakobson, B. I., Zhang, Y.-W. Kinetic Theory for Formation of Diamond Nanothreads with Desired Configurations: Strain-Temperature Controlled Phase Diagram Nanoscale, (2018).
  7. Li, X., Wang, T., Duan, P., Baldini, M., Huang, H.-T., Chen, B., Juhl, S. J., Koeplinger, D., Crespi, V. H., Schmidt-Rohr, K., Hoffmann, R., Alem, N., Guthrie, M., Zhang, X., Badding, J. V. Carbon Nitride Nanothread Crystals Derived from Pyridine Journal of the American Chemical Society DOI:/10.1021/jacs.7b13247 (2018).
  8. Zhang, L. W., Ji, W. M., Liew, K. M. Mechanical properties of diamond nanothread reinforced polymer composites Carbon 132, 232-240 (2018).
  9. Duan, K., Li, Y., Li, L., Hu, Y., Wang, X. Diamond nanothreads based resonators: ultrahigh sensitivity and low dissipation Nanoscale, (2018).
  10. Marutheeswaran, S., Jemmis, E. D. Adamantane-Derived Carbon Nanothreads: High Structural Stability and Mechanical Strength The Journal of Physical Chemistry C, (2018).
  11. Samuele, F., Margherita, C., Kamil, D., Marcelo Medre, N., Roberto, B. The role of H-bond in the high-pressure chemistry of model molecules Journal of Physics: Condensed Matter, (2018).
  12. Nobrega, M. M., Teixeira-Neto, E., Cairns, A. B., Temperini, M. L. A., Bini, R. One-dimensional diamondoid polyaniline-like nanothreads from compressed crystal aniline Chemical Science 9, 254-260 (2018).
  13. Wu, W., Tai, B., Guan, S., Yang, S. A., Zhang, G. Hybrid Structures and Strain-Tunable Electronic Properties of Carbon Nanothreads The Journal of Physical Chemistry C, (2018).
  14. Chen, B., Wang, T., Crespi, V. H., Li, X., Badding, J., Hoffmann, R. All the Ways To Have Substituted Nanothreads Journal of Chemical Theory and Computation 14, 1131-1140 (2018).
  15. Podlivaev, A.I., Openov, L. A., Effect of hydrogen desorption on the mechanical properties and electron structure of diamond-like carbon nanothreads, Semiconductors, 51 636-639, (2017).
  16. Chen, B., Hoffmann, R, Cammi, R. The Effect of Pressure on Organic Reactions in Fluids—a New Theoretical Perspective, Angewante Chemie, 56, 11126-11142 (2017).
  17. Zhan, H., Gu, Y., Thermal Conductivity of Diamond Nanothread in Thermal Transport in Carbon-Based Nanomaterials, Elsevier (2017).
  18. Feng, C., Xu, J., Zhang, Z., & Wu, J. Morphology- and dehydrogenation-controlled mechanical properties in diamond nanothreads, Carbon, 124, 9–22 (2017).
  19. Li, X., Baldini, M., Wang, T., Chen, B., Xu, E.-S., Vermilyea, B., Crespi, V., Hoffmann, R., Molaison, J., Tulk, C., Guthrie, M., Sinogeikin, S., Badding, J.V., Mechanochemical Synthesis of Carbon Nanothread Single Crystals, JACS, 139, 16343-16349 (2017).
  20. Podlivaev, A. I., Openov, L. A. Thermal stability of hydrogenated small-diameter carbon nanotubes Semiconductors 51, 213-216 (2017).
  21. Zhan, H., Zhang, G., Tan, V.B.C., Gu, Y. The best features of diamond nanothread for nanofibre applications, Nature Comm. 8, 14863 (2017)
  22. Cai, W., Dunuwille, M., He, J., Taylor, T.V., Hinton, J.K., MacLean, M.C., Molaison, J.J., dos Santos, A.M., Sinogeikin, S., Deemyad, S., Deuterium Isotope Effects in Polymerization of Benzene under Pressure, Journal of Physical Chemistry Letters, 8, 1856-1864 (2017)
  23. Saha, B., Pratik, S, Datta, A., Coexistence of Normal and Auxetic Behavior in a Thermally and Chemically Stable sp3 Nanothread: Poly[5]asterane, Chem. Eur. J. 23, 1–8 (2017)
  24. Silveira, J., Muniz, A., Functionalized Diamond Nanothreads from Benzene Derivatives, Phys. Chem. Chem. Phys., 2017, DOI: 10.1039/C6CP08655A.
  25. Juhl, S., Li, X., Badding, J.V., Alem, N., Monochromated Low-Dose Aberration-Corrected Transmission Electron Microscopy of Diamondoid Carbon Nanothreads, Microscopy and Microanalysis, 22, 1840 (2016).
  26. L. A. Openov, A. I. Podlivaev "Thermal stability of diamond-like carbon nanothreads" JETP Letters 104, 193–196 (2016).
  27. Contreras, M. L., Villarroel, I., Rozas, R. Hydrogen physisorption energies for bumpy, saturated, nitrogen-doped single-walled carbon nanotubes Structural Chemistry 27, 1479-1490 (2016).
  28. Lasbury M.E. (2017) The Replicator: Maybe You Can Have Everything. In: The Realization of Star Trek Technologies. Springer, Chem (2016.)
  29. J.F.R.V. Silveira, A.R. Muniz"First-principles calculation of the mechanical properties of diamond nanothreads" Carbon 113 260e265 (2017).
  30. T. Zhu, E. Ertekin, "Generalized Debye-Peierls/Allen-Feldman model for the lattice thermal conductivity of low-dimensional and disordered materials" Physical Review B, 93, 155414 (2016).
  31. T. Zhu, E. Ertekin, "Phonons, Localization, and Thermal Conductivity of Diamond Nanothreads and Amorphous Graphene" Nano Letters DOI:10.1021/acs.nanolett.6b00557
  32. H. Zhan, G. Zhang, V.B.C. Tan, Y. Cheng, J.M. Bell, Y.-W. Zhang, & Y. Gu, "From Brittle to Ductile: A Structure Dependent Ductility of Diamond Nanothread". Nanoscale 8 (21), 11177-11184 (2016)
  33. H. Zhan, G. Zhang, V.B.C. Tan, Y. Cheng, J.M. Bell, Y.-W. Zhang, & Y. Gu, "Diamond Nanothread as a New Reinforcement for Nanocomposites". Advanced Functional Materials, n/a-n/a (2016)
  34. H.F. Zhan, G. Zhang, Y.Y. Zhang, V.B.C. Tan, J.M. Bell, & Y.T. Gu, "Thermal Conductivity of a New Carbon Nanotube Analog: The Diamond Nanothread". Carbon 98, 232-237 (2016)
  35. H. Zhan, G. Zhang, J.M. Bell, & Y. Gu, "The Morphology and Temperature Dependent Tensile Properties of Diamond Nanothreads". Carbon (2016)
  36. J.V. Badding & V.H. Crespi, "Synthesizing Carbon Nanothreads from Benzene". SPIE Newsroom, 10.1117/1112.1201501.1005713 (2015)
  37. Contreras, M. L., Villarroel, I., Rozas, R. How structural parameters affect the reactivity of saturated and non-saturated nitrogen-doped single-walled carbon nanotubes of different chiralities: a density functional theory approach Structural Chemistry 26, 761-771 (2015).
  38. B. Chen, R. Hoffmann, N.W. Ashcroft, J. Badding, E.S. Xu, & V. Crespi, "Linearly Polymerized Benzene Arrays as Intermediates, Tracing Pathways to Carbon Nanothreads". J Am Chem Soc 137 (45), 14373-14386 (2015)
  39. T.C. Fitzgibbons, M. Guthrie, E.S. Xu, V.H. Crespi, S.K. Davidowski, G.D. Cody, N. Alem, & J.V. Badding, "Benzene-Derived Carbon Nanothreads". Nat Mater 14 (1), 43-47 (2015)
  40. R.E. Roman, K. Kwan, & S.W. Cranford, "Mechanical Properties and Defect Sensitivity of Diamond Nanothreads". Nano Lett 15 (3), 1585-1590 (2015)
  41. E.S. Xu, P.E. Lammert, & V.H. Crespi, "Systematic Enumeration of Sp(3) Nanothreads". Nano Lett 15 (8), 5124-5130 (2015)
  42. B. Maryasin, M. Olbrich, D. Trauner, & C. Ochsenfeld, "Calculated Nuclear Magnetic Resonance Spectra of Polytwistane and Related Hydrocarbon Nanorods". J Chem Theory Comput 11 (3), 1020-1026 (2015)
  43. M. Olbrich, P. Mayer, & D. Trauner, "Synthetic Studies toward Polytwistane Hydrocarbon Nanorods". J Org Chem 80 (4), 2042-2055 (2015)
  44. S.R. Barua, H. Quanz, M. Olbrich, P.R. Schreiner, D. Trauner, & W.D. Allen, "Polytwistane". Chem-Eur J 20 (6), 1638-1645 (2014)
  45. Contreras, M. L., Cortes-Arriagada, D., Villarroel, I., Alvarez, J., Rozas, R. Evaluating the hydrogen chemisorption and physisorption energies for nitrogen-containing single-walled carbon nanotubes with different chiralities: a density functional theory study Structural Chemistry 25, 1045-1056 (2014).
  46. M. Olbrich, P. Mayer, & D. Trauner, "A Step toward Polytwistane: Synthesis and Characterization of C-2-Symmetric Tritwistane". Org Biomol Chem 12 (1), 108-112 (2014)
  47. D. Wen, R. Hoffmann, & N.W. Ashcroft, "Benzene under High Pressure: A Story of Molecular Crystals Transforming to Saturated Networks, with a Possible Intermediate Metallic Phase". J Am Chem Soc 133 (23), 9023-9035 (2011)
  48. Contreras, M. L., Rozas, R. Nitrogen-Containing Carbon Nanotubes - A Theorectical Approach in Carbon Nanotubes - From Research to Applications; Intech, 2011.
  49. Contreras, M. L., Avila, D., Alvarez, J., Rozas, R. Exploring the structural and electronic properties of nitrogen-containing exohydrogenated carbon nanotubes: a quantum chemistry study Structural Chemistry 21, 573-581 (2010).
  50. D. Stojkovic, P.H. Zhang, & V.H. Crespi, "Smallest Nanotube: Breaking the Symmetry of Sp(3) Bonds in Tubular Geometries". Phys. Rev. Lett. 87 (12) (2001)