Laser Induced C60 Cage Opening Studied by Semiclassical Dynamics Simulation
نویسندگان
چکیده
Laser induced opening of the C(60) cage is studied by a semiclassical electron-radiation-ion dynamics technique. The simulation results indicate that the C(60) cage is abruptly opened immediately after laser excitation. The opening of the C(60) cage induces a quick increase in kinetic energy and a sharp decrease in electronic energy, suggesting that the breaking of the C(60) cage efficiently heats up the cluster and enhances the thermal fragmentation of C(60) fullerene.
منابع مشابه
Encapsulation of Methane Molecules into C60 Fullerene Nanocage: DFT and DTFB-MD Simulations
Extensive urbanization has greatly raised the demand for cleaner coal- and petroleum-derived fuels. Mainly composed of methane, natural gas represents a promising alternative for this purpose, making its storage a significant topic. In the present research, deposition of methane molecules in C60 fullerene was investigated through a combined approach wherein density functional based tight bindin...
متن کاملFT-ICR Reaction Experiments and Molecular Dynamics Simulations of Precursor Clusters for SWNTs
The formation mechanism of single walled carbon nanotubes (SWNTs) is studied with cluster beam experiments and molecular dynamics simulations. A FT-ICR mass spectrometer directly connected to the laser-vaporization cluster beam source was employed to study the metal-carbon binary clusters generated by the laser-vaporization of Ni/Co loaded carbon materials used for the laser-furnace production ...
متن کاملUltrafast dynamics and fragmentation of C60 in intense laser pulses
The radiation-induced fragmentation of the C60 fullerene was investigated by the tight-binding electron-ion dynamics simulations. In intense laser field, the breathing vibrational mode is much more strongly excited than the pentagonal-pinch mode. The fragmentation effect was found more remarkable at long wavelength λ≥800 nm rather than the resonant wavelengths due to the internal laser-induced ...
متن کاملTrapping N2 and CO2 on the Sub-Nano Scale in the Confined Internal Spaces of Open-Cage C60 Derivatives: Isolation and Structural Characterization of the Host-Guest Complexes.
An open-cage C60 tetraketone with a large opening was able to encapsulate N2 and CO2 molecules after its exposure to high pressures of N2 and CO2 gas. A subsequent selective reduction of one of the four carbonyl groups on the rim of the opening induced a contraction of the opening (→2) and trapped the guest molecules inside 2. The thus-obtained host-guest complexes N2@2 and CO2@2 could be isola...
متن کاملDynamics of the photoinduced ring-opening of stilbene, a prototypical diarylethene
Simulations of the photoconversion of 4a,4b-dihydrophenanthrene (DHP) to stilbene, using semiclassical electron-radiation-ion dynamics, are reported. The carbon single bond connecting the phenyl rings breaks approximately 200 fs after the laser pulse is turned off. In the results shown here, the excited cis-stilbene molecule then further isomerizes to the trans conformation after about 1 ps. Ea...
متن کامل