The advancement of nanofabrication techniques is essential for meeting the escalating demands of the semiconductor industry in terms of device miniaturization and performance enhancement. This study focuses on exploring deposition techniques, particularly selective Atomic Layer Deposition (ALD), to propose a feasibility study of molecular Field-Coupled Nanocomputing (molFCN) devices preliminary prototyping. The primary objective is to demonstrate deposition selectivity on substrates with different terminations to enable precise metallic pattern deposition for molFCN fabrication. Specifically, the study examines the potential barriers of half-reactions during ALD of metals (Au, Cu, and Pt) on silicon substrates either stripped or with -H and -OH terminations. The analysis has been carried out through Ab initio geometry optimizations, Nudge Elastic Band analysis, and Molecular Dynamics simulations utilizing Orca and QuantumATK as computational tools.