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Hydroxyapatite (HAp) nanoparticles is widely in use to fabricate implants. Computer simulation was employed to understand the HAp clusters structural and electrical (dipole momentum and polarization - surface charges) properties. A size (X) of the simulated cluster has an influence on its dipole momentum, polarization and as the result on the electron work function (ᵠ). Saturation of hydrogen bonds and the size of the cluster have an influence on its surface polarization. Values of ᵠ were experimentally estimated owing to photoelectron emission measurements. The magnitude of ᵠ was demonstrated positive correlation on X. The nanoparticles demonstrated a capability to be gathered within conglomerates. This property is confirmed by calculated surface disordering of HAp nanoparticles leading to its higher interaction. [ABSTRACT FROM AUTHOR]