Dynamic topology of fullerene coalescence.
نویسندگان
چکیده
Atomic rearrangements leading to the coalescence of fullerene cages are revealed by topological analysis. Paths found for nanotubes and C(60) consist exclusively of Stone-Wales bond rotations. Computed intermediate states show gradual evolution from separate clusters to completely fused coherent units. Molecular dynamics simulations follow the predicted routes, overcome the nucleation barrier, and reach a final annealed state. While the overall behavior resembles macroscopic sintering, the nanoscale neck undergoes quantized changes in diameter and crystalline order.
منابع مشابه
Coalescence of fullerene cages: Topology, energetics, and molecular dynamics simulation
Sequential atomic rearrangements leading to the coalescence of fullerene cages or tubes are derived by topological analysis. Qualitative reasoning assists the search for the minimum-energy path, which consists of a jump-to-contact formation of covalent bonds between the separate cages and the following ‘‘plastic flow’’ by exclusively Stone-Wales bond rotations. A connecting neck forms and grows...
متن کاملThe Conformations of 1-Thiacyclooctan-3-One Dynamic Nuclear Magnetic Resonance and Force-Field Calculation
The 1H and natural-abundance 13C-NMR spectra of 1-thiacyclooctan-3-one (1) have been measured from 25 to -100°C. Coalescence is observed in the 1H-NMR spectra of (1) at about -80°C, and attributed to ring inversion in a boat-chair conformation, which is the predominant conformation of (1). The free energy of activation (DG¹</s...
متن کاملSimulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors
We applied the recently developed reactive force field ReaxFF to study the dynamics of tubular fullerene formation process starting from C60-buckyball/nanotube peapod structures. We found that the space confinement provided by the single-wall nanotube encapsulating the buckyballs is of critical importance to this coalescence reaction. We also simulated the effects of Ni particles on the coalesc...
متن کاملA New Topology for Dynamic Voltage Restorer Using High Frequency Link
In this paper a new topology for Dynamic Voltage Restorer (DVR) with high frequency link is proposed. This topology is able to compensate different types of voltage disturbances such as voltage sag, voltage swell and voltage harmonics. According to the obtained equations, this topology operates as a controllable current source to charge the series capacitor. Due to using High Frequency Transfor...
متن کاملA New Topology for Interline Dynamic Voltage Restorer Based on Direct Three-Phase Converter
In this paper, a new topology for Interline Dynamic Voltage Restorer (IDVR) is proposed. This topology contains two direct three-phase converters which have been connected together by a common fictitious dc-link. According to the kind of the disturbances, both of the converters can be employed as a rectifier or inverter. The converters receive the required compensation energy from the gird thro...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Physical review letters
دوره 88 18 شماره
صفحات -
تاریخ انتشار 2002