Quantum Chemistry Study of Stability of Drexler–Merkle Molecular Nanobearing

D. A. Alisheva ; D. S. Tarasov ; E. D. Izotova ; N. I. Akberova

Učënye zapiski Kazanskogo universiteta. Seriâ Fiziko-matematičeskie nauki, Kazanskii Gosudarstvennyi Universitet. Uchenye Zapiski. Seriya Fiziko-Matematichaskie Nauki, Tome 150 (2008) no. 4, pp. 54-65

Résumé

Various designs of molecular machines have been recently proposed. These designs, including molecular bearings, planetary gears and molecular pumps, were previously studied by methods of molecular mechanics. Thus, the question of chemical stability of such theoretical devices remains open. The paper presents the first quantum chemistry study of stability of diamondoid molecular machines, using Drexler–Merkle bearing as simplest but typical example. Several possible bearing failure modes are investigated, and conclusion is made that device lifetime at room temperature ($T=298$ K) exceeds $10^{10}$ s.

Détail

Keywords: nanosystems, nanobearing, semiempirical method AM1, DFT method, molecular dynamics.

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