Abstract
First-principles molecular dynamics has been applied to inquire into the melting behaviors of n-atom (n=6,10) graphene quantum dots (GQD6 and zigzag GQD10) within the temperature range of T=0–500K. The temperature dependence of the geometry of each quantum dot is thoroughly evaluated via calculating the related shape deformation parameters and the eigenvalues of the quadrupole tensors. Examining the variations of some phase-transition indicators such as root-mean-square bond length fluctuations and mean square displacements broadly proposes the value of Tm=70K for the melting point of GQD6 while a continuous, two-stage phase transition has been concluded for zigzag GQD10.
Published Version
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 call