Nanosecond simulations of the dynamics of C60 excited by intense near-infrared laser pulses: impulsive Raman excitation, rearrangement, and fragmentation

The Journal of Chemical Physics
Naoyuki NiitsuKatsunori Nakai

Abstract

Impulsive Raman excitation of C(60) by single or double pulses of near-infrared wavelength λ = 1800 nm was investigated by using a time-dependent adiabatic state approach combined with the density functional theory method. We confirmed that the vibrational energy stored in a Raman active mode of C(60) is maximized when T(p) ~ T(vib)/2 in the case of a single pulse, where T(p) is the pulse length and T(vib) is the vibrational period of the mode. In the case of a double pulse, mode selective excitation can be achieved by adjusting the pulse interval τ. The energy of a Raman active mode is maximized if τ is chosen to equal an integer multiple of T(vib) and it is minimized if τ is equal to a half-integer multiple of T(vib). We also investigated the subsequent picosecond or nanosecond dynamics of Stone-Wales rearrangement (SWR) and fragmentation by using the density-functional based tight-binding semiempirical method. We present how SWRs are caused by the flow of vibrational kinetic energy on the carbon bond network of C(60). In the case where the h(g)(1) prolate-oblate mode is initially excited, the number of SWRs before fragmentation is larger than in the case of a(g)(1) mode excitation for the same excess vibrational energy. Frag...Continue Reading

References

Dec 20, 2003·Physical Review Letters·V R BhardwajD M Rayner
Oct 4, 2005·Physical Review Letters·Thomas BrabecLora Ramunno
May 23, 2006·Physical Review Letters·A Jaroń-BeckerF H M Faisal
Nov 30, 2006·The Journal of Chemical Physics·Ihar ShchatsininIngolf V Hertel
Mar 16, 2007·Physical Review Letters·T LaarmannI V Hertel
Apr 25, 2007·Journal of Nanoscience and Nanotechnology·Guishan ZhengKeiji Morokuma
Apr 12, 2008·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Henning ZettergrenFernando Martín
Sep 8, 2010·The Journal of Chemical Physics·Hideki Katayanagi, Koichiro Mitsuke
Oct 21, 2011·The Journal of Chemical Physics·Hideki Katayanagi, Koichiro Mitsuke
Nov 24, 2011·Physical Review Letters·A S FedorovHenryk A Witek

❮ Previous
Next ❯

Citations

Sep 22, 2012·The Journal of Physical Chemistry. a·Kaoru YamazakiHirohiko Kono
Sep 17, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·A DawidZ Gburski
Apr 10, 2015·The Journal of Chemical Physics·Yurie OkaWang Sang Koon
Jun 25, 2016·The Journal of Physical Chemistry. a·Eero ItäläEdwin Kukk
Sep 10, 2016·The Journal of Chemical Physics·D T HaE Kukk
May 23, 2017·Physical Chemistry Chemical Physics : PCCP·Tsukasa TakanashiKiyoshi Ueda
Oct 3, 2019·The Journal of Chemical Physics·Kaoru YamazakiHirohiko Kono

❮ Previous
Next ❯

Software Mentioned

DFTB
displaystyle
GAUSSIAN

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.