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This paper presents a detailed computational protocol for atomisticsimulation of the formation and growth of metal-containing nanostructuresduring the Focused Electron Beam Induced Deposition (FEBID) process. Theprotocol is based upon the Irradiation-Driven Molecular Dynamics (IDMD) - anovel and general methodology for computer simulations of irradiation-driventransformations of complex molecular systems by means of the advanced softwarepackages MBN Explorer and MBN Studio. Atomistic simulations performed followingthe formulated protocol provide valuable insights into the fundamentalmechanisms of electron-induced precursor fragmentation and the relatedmechanism of nanostructure formation and growth using FEBID, which areessential for the further advancement of FEBID-based nanofabrication. Thedeveloped computational methodology is general and applicable to differentprecursor molecules, substrate types, irradiation regimes, etc. The methodologycan also be adjusted to simulate the nanostructure formation by othernanofabrication techniques using electron beams, such as direct electron beamlithography. In the present study, the methodology is applied to the IDMDsimulation of the FEBID of Pt(PF$_3$)$_4$ - a widely studied precursor molecule- on a SiO$_2$ surface. The simulations reveal the processes driving theinitial phase of nanostructure formation during FEBID, including nucleation ofPt atoms, formation of small metal clusters on the surface, followed by theiraggregation and the formation of dendritic platinum nanostructures. Theanalysis of the simulation results provides space resolved relative metalcontent, height and the growth rate of the deposits which represent valuablereference data for the experimental characterization of the nanostructuresgrown by FEBID.

Irradiation driven molecular dynamics simulation of the FEBID process for Pt(PF$_3$)$_4$