Author/Authors :
Yildirim، نويسنده , , T. and K?l?ç، نويسنده , , C. and Ciraci، نويسنده , , S. and Gehring، نويسنده , , P.M. and Neumann، نويسنده , , D.A. and Eaton، نويسنده , , P.E. and Emrick، نويسنده , , T.، نويسنده ,
Abstract :
Cubane (C8H8) is an immensely strained molecule whose C–C–C bond angle is 90° rather than 109.5° as expected for sp3 bonding of carbon. We have measured the intramolecular vibrational spectrum of cubane using inelastic neutron scattering. The neutron data are used to test the transferability of various phenomenological potentials and tight-binding models to this highly strained molecule. Unlike these models, first-principles calculations of the INS spectrum (both energy and intensity) agree well with the experimental data.
