The Emerging Researchers National (ERN) Conference in Science, Technology, Engineering and Mathematics (STEM) is hosted by the American Association for the Advancement of Science (AAAS), Education and Human Resources Programs (EHR) and the National Science Foundation (NSF) Division of Human Resource Development (HRD), within the Directorate for Education and Human Resources (EHR). The conference is aimed at college and university undergraduate and graduate students who participate in programs funded by the NSF HRD Unit, including underrepresented minorities and persons with disabilities.

The objectives of the conference are to help undergraduate and graduate students to enhance their science communication skills and to better understand how to prepare for science careers in a global workforce.

Title: “Vibrational Properties of Interacting Linear Carbon Chains Inside Carbon Nanotubes”

Abstract: Encapsulated linear carbon chains inside carbon nanotubes have come about spontaneously. Throughout these works it has been assumed that the chains and tubes are non interacting, except by Van der Waals forces. Linear chains interacting with the tube via sp3 bonding should not be excluded from possibility. The Vibrational modes and Raman activity of this novel system are investigated using the plane wave density functional theory package, Quantum Espresso, with a norm conserving pseudopotential. Armchair and zigzag carbon nanotubes with diameters closest to the length of CxH2 in vacuum were paired for these calculations to minimize strain. Chains of carbon were placed radially across the nanotubes and, while maintaining the cylindrical shape of the tube, were relaxed until the forces reached sufficient minima. A softening of the longitudinal optical mode of the chains was observed for chains of 4 through 16 carbon atoms, in multiples of 2.