A (𝑃 𝑋𝑋 + 𝑃 𝑌𝑌 )⟩ where 𝑃 𝛼𝛼 is the 𝛼𝛼 element of the pressure tensor and L is the length of the simulation cell along the z-axis. . The way to compute the mean value and the uncertainty of the surface tension is just similar to the "gap". All the bond angles inside the Gr layer in the last 0.9 ns are collected to obtain the average bond angle to coordinating C atoms for every C atom and the signed delta angle is defined as 𝛿𝜃 = 𝑠𝑖𝑔𝑛(𝑑 𝑧 )(120 -𝜃), where 𝜃 is the average bond angle of a C atom and 𝑑 𝑧 is the z component of the displacement from the central atom to the centroid of its three neighbors. Here the sign of 𝛿𝜃 depends on whether the central atom is beneath or above its neighbors relative to the surface normal. The cell for the adsorption gap and energy of Gr on Cu(111) at 0K contains 4 Cu atoms and 2 C atoms and the C-C bond length in Gr is adjusted according to the relaxed fcc Cu (same as DFT calculations). The average adsorption energy at high temperature is obtained by the trajectory of the last 0.9 ns from the 1 ns simulation of the free-standing Gr, the liquid/solid slab and Gr on the slab. We used the atomic simulation environment (ASE) and LAMMPS for data handling and to perform simulations .