[Host: Utpal Chatterjee]
Carbon is one of the most fascinating elements in the periodic table. It not only forms the basis of all life on the Earth but also it is important to technology. The unique properties of carbon emerge from its ability to form diverse spn (1 < n < 3) bonds. Until 1960’s graphite with sp2 and diamond with sp3 bonding were the most common forms of carbon known. The discovery of one-dimensional (1D) chain-like polymer called “carbyne” in 1960 and later zero-dimensional (0D) carbon fullerenes, 1D carbon nanotube, and two-dimensional (2D) graphene, all with novel properties characteristic of their reduced dimensionality and size, has ushered a new era in carbon science. In recent years many new meta-stable forms of carbon exhibiting a mixture sp1, sp2 and/or sp3 bonding pattern have also emerged. In this talk I will focus on the carbon allotropes that have been studied in our group1-7. These include functionalized C60 fullerenes for hydrogen storage1, 2, semi-hydrogenated graphene for metal-free ferromagnet3, metal-organic complexes with large electron affinity4, 3D metallic carbon made of hybridized sp2 and sp3 bonded atoms5, a Cairo-tilling inspired quasi-2D penta-graphene made of only carbon pentagons,6 and its thermal conductivity7. All calculations have been carried out using gradient corrected density functional theory. Thermodynamic stability of the above carbon allotropes is confirmed by total energy calculations as well as quantum molecular dynamics. Potential applications of some of these carbon allotropes will be discussed.
- Sun, Q., Jena, P., Wang, Q., and Marquez, M.: “First-principles study of hydrogen storage on Li12C60”, J. Am. Chem. Soc. 128, 9741 (2006).
- Berseth, P. A., Harter, A. G., Zidan, R., Blomqvist, A., Araujo, C. M., Scheicher, R. H., Ahuja, A., and Jena, P.: “Carbon Nanomaterials as Catalysts for Hydrogen Uptake and Release in NaAlH4”, Nano Letters. 9, 1501 (2009).
- Zhou, J., Wang, Q., Sun, Q., Chen, X. S., Kawazoe, Y., and Jena, P.: “Ferromagnetism in semihydrogenated graphene”, Nano Letters 9, 3867 (2009).
- Giri, S., Child, B., Zhou, J., and Jena, P: “Unusual Stability of Multiply Charged Organo-metalic Complexes”, RSC Advances 5, 44003 (2015).
- Zhang, S., Wang, Q., Chen, X., and Jena, P.: “Stable Metallic 3D Metallic Phase of Carbon with Interlocking Hexagons”, Proc. Nat. Acad. Sci. 110, 18809 (2013).
Condensed Matter Seminar
Thursday, November 9, 2017
Physics Building, Room 313
Note special time.
Note special room.