On the Crystal Structure of Azafullerene (C59N)2
نویسندگان
چکیده
School of Chemistry and Molecular Sciences University of Sussex, Brighton BN1 9QJ, UK Institute for Polymers and Organic Solids and Materials Research Laboratory, University of California, Santa Barbara, California 93106 IBM Research Division, Zurich Research Laboratory 8803 Rüschlikon, Switzerland; Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy European Synchrotron Radiation Facility, B.P. 220 F-38043 Grenoble, France, and Université de Lausanne, Institut de Cristallographie CH-1015 Lausanne, Switzerland
منابع مشابه
A comparative theoretical study on core-hole excitation spectra of azafullerene and its derivatives.
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We identify the shortcomings of existing ab initio quantum chemistry calculations for the hyperfine couplings in the recently characterized azafullerene, C59N. Standard gaussian basis sets in the context of all–electron calculations are insufficient to resolve the spin density near the cores of the atoms. Using the Projector Augmented Wave method implemented on top of a standard pseudopotential...
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تاریخ انتشار 1997