The unit cell prediction of two-dimensional supramolecule by STUN-BH-DMD method and molecular dynamics simulation | Tsu-Hsun Hou | National Sun Yat-Sen University, Taiwan |

National Sun Yat-Sen University, Taiwan

The unit cell of two-dimensional STA supramolecule on a virtual graphene surface was predicted in this study. The

DRIEDING force field was used to describe the interatomic interactions and the Electrostatic Surface Potential (ESP)

charges obtained by the semi-empirical ab initio package VAMP with the NDDO (Neglect of Diatomic Differential Overlap)

Hamiltonians approximation method of PM6 (Parameterization Method 6) was used for the DREIDING potential. First, the

Stochastic Tunneling-Basin-Hopping-Discrete molecular dynamics method (STUN-BH-DMD) was used to predict the most

stable STA layer on the virtual graphene surface. The box shape was adjusted during the STUN-BH-DMD search process and

the ordered unit cell of STA supramolecule was predicted. The molecular dynamics simulations were used to investigate the

thermal stability and diffusion behaviors of STA supramolecule. The energy-temperature profiles were used to pinpoint the

temperatures, at which the STA supramolecule structure begins damaged and the mean-square displacement profiles were

used to investigate the dynamical behaviors of STA supramolecules at different temperatures as well as deriving the diffusion

coefficients of STA.