@misc{yakobson_avramov_margrave_mickelson_hauge_boul_huffman_smalley_margrave_2007, title={High-yield method of endohedrally encapsulating species inside fluorinated fullerene nanocages}, volume={7,252,812}, number={2007 Aug. 7}, publisher={Washington, DC: U.S. Patent and Trademark Office}, author={Yakobson, B. I. and Avramov, P. V. and Margrave, M. L. and Mickelson, E. T. and Hauge, R. H. and Boul, P. J. and Huffman, C. B. and Smalley, J. L. and Margrave, J. L.}, year={2007} }
 @misc{smalley_colbert_smith_walters_casavant_huffman_yakobson_hague_saini_chiang_2004, title={Macroscopic ordered assembly of carbon nanotubes}, volume={6,790,425}, number={2004 Sep. 14}, publisher={Washington, DC: U.S. Patent and Trademark Office}, author={Smalley, R. E. and Colbert, D. T. and Smith, K. A. and Walters, D. A. and Casavant, M. J. and Huffman, C. B. and Yakobson, B. I. and Hague, R. H. and Saini, R. K. and Chiang, W. T.}, year={2004} }
 @misc{yakobson_2001, title={Physical property modification of nanotubes}, volume={6,280,677}, number={2001 Aug. 28}, publisher={Washington, DC: U.S. Patent and Trademark Office}, author={Yakobson, B. I.}, year={2001} }
 @article{yakobson_samsonidze_samsonidze_2000, title={Atomistic theory of mechanical relaxation in fullerene nanotubes}, volume={38}, ISSN={["0008-6223"]}, DOI={10.1016/S0008-6223(00)00093-2}, abstractNote={A discussion of recently developed theoretical basis of the inelastic behavior of fullerene nanotubes is presented. Defect formation by a Stone–Wales bond rotation, its topology, and energy is calculated as a function of nanotube type, and an analytical equation is derived. Inter-defect interaction is analyzed due to its importance in the relaxation process. Strength of the nanotube-bundle is estimated for a broad range of parameters.}, number={11-12}, journal={CARBON}, author={Yakobson, BI and Samsonidze, G and Samsonidze, GG}, year={2000}, pages={1675–1680} }
 @article{nardelli_yakobson_bernholc_1998, title={Brittle and ductile behavior in carbon nanotubes}, volume={81}, ISSN={["1079-7114"]}, DOI={10.1103/PhysRevLett.81.4656}, abstractNote={The field of carbon nanotubes has seen an explosive growth in recent years due to the substantial promise of these quasi-1D structures for potential uses as highstrength, light-weight materials, super-strong fibers, novel nanometer-scale electronic and mechanical devices, catalysts, and energy storage media. Despite the potential impact that new composites based on carbon nanotubes could have in many areas of science and industry, a full characterization of their mechanical properties, and ultimately of their strength, is still lacking. Carbon nanotubes have already demonstrated exceptional mechanical properties: Their excellent flexibility during bending has been observed experimentally and studied theoretically [1 ‐ 3]. Their high stiffness combines with resilience and the ability to buckle and collapse in a reversible manner: even largely distorted configurations (axially compressed, twisted) can be due to elastic deformations with virtually no atomic defects involved. [1,2,4,5] In this Letter we focus on the occurrence of mechanical failure in carbon nanotubes under a tensile load, which leads to the emergence of novel, unforeseen patterns in plasticity and breakage. Because of its hexagonal symmetry, a graphite sheet (graphene), the basic constituent of carbon nanotubes, has three equivalent directions with respect to the application of an external planar tension. We call “longitudinal” the tension that is applied parallel to one of the C-C bond directions, and “transverse” the one that is applied normal to it. Once the planar sheet is rolled into a nanotube, the case of the transverse tension corresponds to the application of tensile strain to an armchair tube, while the longitudinal case corresponds to the application of tensile strain to a zigzag tube. Our study, based on the extensive use of classical, tight-binding and ab initio molecular dynamics simulations, shows that the different orientations of the carbon bonds with respect to the strain axis lead to completely different scenarios: ductile or brittle behaviors can be observed in nanotubes of different symmetry under the same external conditions. Furthermore, the behavior of nanotubes under large tensile strain strongly depends on their symmetry and diameter. Several modes of behavior are identified, and a full map of their ductile-vs-brittle behavior is presented. Beyond a critical value of the tension, an armchair nanotube in “transverse” tension releases its excess strain via spontaneous formation of topological defects. A transverse tension finds a natural release in the rotation}, number={21}, journal={PHYSICAL REVIEW LETTERS}, author={Nardelli, MB and Yakobson, BI and Bernholc, J}, year={1998}, month={Nov}, pages={4656–4659} }
 @article{rapcewicz_chen_yakobson_bernholc_1998, title={Consistent methodology for calculating surface and interface energies}, volume={57}, ISSN={["1550-235X"]}, DOI={10.1103/physrevb.57.7281}, abstractNote={A consistent approach to the calculation of the surface energy valid for all crystal systems is presented. Voronoi polyhedra are introduced and used in conjunction with the energy-density formalism of Chetty and Martin @Phys. Rev. B 45, 6074 ~1992!; 45, 6089 ~1992!# to provide a methodology for the determination of surface energies. The surface energies of the unrelaxed, unreconstructed GaAs ~001! and ~111! surfaces are calculated as a test. As an example of the application of the formalism to a low symmetry system, the energies of selected ~0001! surfaces of the wide-gap semiconductors GaN and SiC are determined. @S0163-1829~98!02012-8#}, number={12}, journal={PHYSICAL REVIEW B}, author={Rapcewicz, K and Chen, B and Yakobson, B and Bernholc, J}, year={1998}, month={Mar}, pages={7281–7291} }
 @article{yakobson_1998, title={Mechanical relaxation and "intramolecular plasticity" in carbon nanotubes}, volume={72}, ISSN={["1077-3118"]}, DOI={10.1063/1.120873}, abstractNote={The question of how carbon nanotubes (CNT)—believed to be the strongest filaments—relax under tension has been addressed. A dislocation theory applied to a two-dimensional nanocrystal such as the CNT describes the main routes of mechanical relaxation in this molecular structure: a brittle cleavage or, at high temperatures, a plastic flow. Both start with diatomic rotation, which “unlocks” the pristine wall of CNT by creating a dislocation dipole with the pentagon–heptagon cores. Under high stress, the dislocations depart from each other along helical paths, leaving behind a nanotube of smaller diameter, well-defined new symmetry, and changed electrical properties.}, number={8}, journal={APPLIED PHYSICS LETTERS}, author={Yakobson, BI}, year={1998}, month={Feb}, pages={918–920} }
 @article{nardelli_yakobson_bernholc_1998, title={Mechanism of strain release in carbon nanotubes}, volume={57}, ISSN={["2469-9969"]}, DOI={10.1103/physrevb.57.r4277}, abstractNote={Static and dynamical properties of carbon nanotubes under uniaxial tension have been investigated via quantum and classical simulations. In strained nanotubes at high temperatures we observe the spontaneous formation of double pentagon-heptagon defect pairs. Tubes containing these defects are energetically preferred to uniformly stretched tubes at strains greater than 5%. These topological defects act as nucleation centers for the formation of dislocations in the originally ideal graphite network, and they constitute the onset of a plastic deformation of the carbon nanotube. The mechanism of formation of such defects, their energetics, and transformations are described. @S0163-1829~98!50208-1# Since their discovery in 1991, 1 carbon nanotubes have attracted much interest due to their peculiar character at a crossroad between traditional carbon fibers and fullerenes. They hold substantial promise for use as superstrong fibers, catalysts, and as components of novel electronic devices. Despite the potential impact that new composites based on carbon nanotubes would have in many areas of science and industry, very little is known about the microscopic origin of their strength and a complete theoretical understanding of their behavior is desirable. The excellent resistance of carbon nanotubes to bending has already been observed experimentally and studied theoretically. 2‐4 The remarkable flexibility of the hexagonal network allows the system to sustain very high bending angles, kinks, and highly strained regions. In addition, nanotubes are observed to be extremely resilient, suggesting that even largely distorted configurations ~axial compression, twisting! can be due to elastic deformations with no atomic defects involved. 2,3,5,6}, number={8}, journal={PHYSICAL REVIEW B}, author={Nardelli, MB and Yakobson, BI and Bernholc, J}, year={1998}, month={Feb}, pages={R4277–R4280} }
 @article{bernholc_brabec_nardelli_maiti_roland_yakobson_1998, title={Theory of growth and mechanical properties of nanotubes}, volume={67}, ISSN={["1432-0630"]}, DOI={10.1007/s003390050735}, number={1}, journal={APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING}, author={Bernholc, J and Brabec, C and Nardelli, MB and Maiti, A and Roland, C and Yakobson, BI}, year={1998}, month={Jul}, pages={39–46} }
 @article{yakobson_smalley_1997, title={Fullerene nanotubes: C (1,000,000) and beyond}, volume={85}, number={4}, journal={American Scientist}, author={Yakobson, B. I. and Smalley, R. E.}, year={1997}, pages={324–337} }
 @article{yakobson_campbell_brabec_bernholc_1997, title={High strain rate fracture and C-chain unraveling in carbon nanotubes}, volume={8}, ISSN={["0927-0256"]}, DOI={10.1016/S0927-0256(97)00047-5}, abstractNote={Nanotube behavior at high rate tensile strain (~ 1 MHz) is studied by molecular dynamics using a realistic many-body interatomic potential. The simulatins performed for single- and double-walled nanotubes of different helicities, and at different temperatures, show that nanotubes have an extremely large breaking strain. It decreases somewhat with increasing temperature and smaller strain rate, while the influence of helicity is very weak. At later stages of fracture, the nanotube fragments are connected by a set of unraveling monoatomic chains. The chains ‘compete’ with each other for carbon atoms popping out of the original tube segments. The interaction between chains eventually leads to a single chain, which grows up to hundreds of atoms in length before its breakage.}, number={4}, journal={COMPUTATIONAL MATERIALS SCIENCE}, author={Yakobson, BI and Campbell, MP and Brabec, CJ and Bernholc, J}, year={1997}, month={Sep}, pages={341–348} }
 @misc{bernholc_roland_yakobson_1997, title={Nanotubes}, volume={2}, ISSN={["1879-0348"]}, DOI={10.1016/s1359-0286(97)80014-9}, abstractNote={The field of nanotubes is undergoing an explosive growth, fueled by brakethroughs in synthesis and the promise of unique applications. Highly unusual properties and devices have been predicted and/or observed, including extremely high strength and flexibility, nanoscale electronic devices consisting entirely of carbon, and strong capillary effects leading to the production of exceptionally thin wires, cold cathode field emission and other effects.}, number={6}, journal={CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE}, author={Bernholc, J and Roland, C and Yakobson, BI}, year={1997}, month={Dec}, pages={706–715} }
 @article{yakobson_brabec_bernholc_1996, title={Nanomechanics of carbon tubes: Instabilities beyond linear response}, volume={76}, ISSN={["0031-9007"]}, DOI={10.1103/PhysRevLett.76.2511}, abstractNote={Carbon nanotubes subject to large deformations reversibly switch into different morphological patterns. Each shape change corresponds to an abrupt release of energy and a singularity in the stress-strain curve. These transformations, simulated using a realistic many-body potential, are explained by a continuum shell model. With properly chosen parameters, the model provides a remarkably accurate ``roadmap'' of nanotube behavior beyond Hooke's law.}, number={14}, journal={PHYSICAL REVIEW LETTERS}, author={Yakobson, BI and Brabec, CJ and Bernholc, J}, year={1996}, month={Apr}, pages={2511–2514} }