A.7
Log Number: 55
Abstract Submitted to the NT-99-Logo NANOTUBE-99 Workshop:

Electronic and Structural Properties of Carbon Nanohorns

Savas Berber1, Young-Kyun Kwon1, David Tománek1 and Sumio Iijima2

1Michigan State University
2Meijo University and NEC Corporation
Contact e-mail: berber@pa.msu.edu

We have optimized the structure of recently discovered sp2-bonded carbon isomers, called "nano-horns", using the parametrized Linear Combination of Atomic Orbitals (LCAO) formalism and the Tersoff potential. Nano-horn structures, which are formed by CO2 laser ablation of graphite, may vary in the tip topology, which can be characterized by the relative placement of the five terminating pentagons.

Our calculations confirm the well-established rule that structures with adjacent pentagons are relatively less stable. In general, we find a net electron transfer towards the pentagon vertex sites. We find that the local density of states at the tip is useful to discriminate between six possible tip structures with no adjacent pentagons. These results are complemented by simulated STM images of the various nano-horn structures at different bias voltages.

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