There are many methods and software for simulating materials in practice today, each software or computational method has its own advantages and disadvantages. In the process of studying and researching material simulation, we found that the VASP software combined with the Density Functional Theory (DFT) method is perfect up to this point. Reliability, accuracy, and low resource and time consumption during the calculation process are the standout advantages of this combination. DFT calculations on VASP require the precise construction of input data, including the input files, and it is not necessary to write code to process the output data, which is a significant advantage compared to other methods. Output data is processed through commonly used support software such as Origin and VESTA, which is an advantage of this simulation calculation method.

Investigating the characteristics of the three-step sorption of Sc on armchair silicene nanoribbons is the aim of this study. Since absorbed energy is the largest of the bridge, hollow, valley, and top positions, the hollow position is selected first. The structural state of the second step has an energy of adsorption of 4.18 Å and a bond length of 2.36 Å for Si-Si. Finally, ASiNRs with a high Sc atom had their 1.25 Å surface modified. Adsorbed ASiNRs resulted in new materials with semi-metal and magnetic characteristics, suggesting potential use in spintronic and electronic devices in the future.