These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: Effect of cage charges on multiphoton absorptions: first-principles study on metallofullerenes Sc(2)C(2)@C(68) and Sc(3)N@C(68).
    Author: Cheng WD, Hu H, Wu DS, Wang JY, Huang SP, Xe Z, Zhang H.
    Journal: J Phys Chem A; 2009 May 21; 113(20):5966-71. PubMed ID: 19402662.
    Abstract:
    A combined method of the time-dependent density functional theory (TDDFT) and sum-overstate (SOS) formula was implemented to model multiphoton absorption spectra, including two-photon absorption (2PA) and three-photon absorption (3PA), of Sc(2)C(2)@C(68) and Sc(3)N@C(68) endohedral metallofullerenes (EMFs). This method has been proved to be effective by comparisons between the calculated and experimental results of trans-4,4'-bis[diphenylamino]stilbene. It was found that the multiphoton absorption cross sections were larger for Sc(2)C(2)@C(68) than that of Sc(3)N@C(68). The electronic origin of multiphoton absorption has been identified with respect to the molecular orbitals involved in charge transfer process. It shows that the increase of pi-charges on the cage of C(68) results in a large multiphoton absorption cross section in EMFs.
    [Abstract] [Full Text] [Related] [New Search]