Abstract
In order to estimate the spin densities of hydrogen atom trapped inside the diamond lattice, thermal vibrations around the tetrahedral trapping site were simulated for C 26H 32 cluster model on the basis of semi-empirical PM3-MO method combined with direct molecular orbital (MO) dynamics calculation. The calculations show that the hydrogen atom behaves as a shallow spin donor in the diamond lattice. Increase of temperature brings about increase in the amplitude of vibration of trapped atom due to the thermal activation, which leads to decrease in the spin densities of the atom from 0.971 at 0 K to 0.958 at 900 K. It is predicted that the effect of temperature on the hyperfine coupling constant of the hydrogen can be detectable experimentally by means of EPR spectroscopy.
Sign-in/Register to access full text options 
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.
