Abstract
HB(N5)3M1∼2(N5)3BH (M = Be, Mg, Ca, Zn, and Cd) have been investigated as potential high-energy density materials in this article by means of density functional theory. They are all of high-energy content and show kinetic stability as to the breakup of N5 ring, especially HB(N5)3Mg(N5)3BH. The MN bondings in the mononuclear compounds are stronger than those in the corresponding dinuclear ones, except in the Be analogues. Furthermore, except HB(N5)3Zn2(N5)3BH, all the dinuclear compounds are shown to be energetically stable with respect to disproportionation. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
