The most common approach to understand the formation of these particles, first used by Ino in 1969, is to look at the energy as a function of size comparing icosahedral twins, decahedral nanoparticles and single crystals. The total energy for each type of particle can be written as the sum of three terms:
for a volume , where  is the surface energy,  is the disclination strain energy to close the gap (or overlap for marcasite and others), and  is a coupling term for the effect of the strain on the surface energy via the surface stress, which can be a significant contribution. The sum of these three terms is compared to the total surface energy of a single crystal (which has no strain), and to similar terms for an icosahedral particle. Because the decahedral particles have a lower total surface energy than single crystals due (approximately, in fcc) to more low energy {111} surfaces, they are lower in total energy for an intermediate size regime, with the icosahedral particles more stable at very small sizes. (The icosahedral particle have even more {111} surfaces, but also more strain.) At large sizes the strain energy can become very large, so it is energetically favorable to have dislocations and/or a grain boundary instead of a distributed strain. The very large mineral samples are almost certainly trapped in metastable higher energy configurations.
There is no general consensus on the exact sizes when there is a transition in which type of particle is lowest in energy, as these vary with material and also the environment such as gas and temperature; the coupling surface stress term and also the surface energies of the facets are very sensitive to these. In addition, as first described by Michael Hoare and P Pal and R. Stephen Berry and analyzed for these particles by Pulickel Ajayan and Marks as well as discussed by others such as Amanda Barnard, David J. Wales, Kristen Fichthorn and Baletto and Ferrando, at very small sizes there will be a statistical population of different structures so many different ones will coexist. In many cases nanoparticles are believed to grow from a very small seed without changing shape, and reflect the distribution of coexisting structures.  For systems where icosahedral and decahedral morphologies are both relatively low in energy, the competition between these structures has implications for structure prediction and for the global thermodynamic and kinetic properties. These result from a double funnel energy landscape where the two families of structures are separated by a relatively high energy barrier at the temperature where they are in thermodynamic equilibrium. This situation arises for a cluster of 75 atoms with the Lennard-Jones potential, where the global potential energy minimum is decahedral, and structures based upon incomplete Mackay icosahedra are also low in potential energy, but higher in entropy. The free energy barrier between these families is large compared to the available thermal energy at the temperature where they are in equilibrium. An example is shown in the figure, with probability in the lower part and energy above with axes of an order parameter  and temperature . At low temperature the decahedral cluster (Dh) is the global free energy minimum, but as the temperature increases the higher entropy of the competing structures based on incomplete icosahedra (Ic) causes the finite system analogue of a first-order phase transition; at even higher temperatures a liquid-like state is favored.
There has been experiment support based upon work where single nanoparticles are imaged using electron microscopes either as they grow or as a function of time. One of the earliest works was that of Yagi et al who directly observed changes in the internal structure with time during growth. More recent work has observed variations in the internal structure in liquid cells, or changes between different forms due to either (or both) heating or the electron beam in an electron microscope including substrate effects.