Surface energy of nanoparticles – influence of particle size and structure

• Dieter Vollath,
• Franz Dieter Fischer and
• David Holec

Beilstein J. Nanotechnol. 2018, 9, 2265–2276, doi:10.3762/bjnano.9.211

• magic number for clusters consisting of 55 atoms. More detailed insight is provided by a thorough ab initio study analyzing the Au55 cluster performed by Holec et al. [53] and Vollath et al. [14]. These studies established the fact that the most stable state of this cluster is glassy. The accompanying

• radius is a crucial problem that may be solved using a correction derived by Holec et al. [53]. The enthalpy of sublimation is determined as the binding energy of the outmost atoms of the particle. Figure 18 displays the binding energy for the atoms of the outmost layer of the glassy Au55 cluster. To

• m−1 for the surface energy of the Au55 cluster at 0 K, also covering the value of the surface energy calculated according Equation 8. Comparing the two approaches to calculate the surface energy shown above, one realizes a fundamental difference: The most common approach [4] (applied by Medasani et

Au₅₅, a stable glassy cluster: results of ab initio calculations

• Dieter Vollath,
• David Holec and
• Franz Dieter Fischer

Beilstein J. Nanotechnol. 2017, 8, 2221–2229, doi:10.3762/bjnano.8.222

• .8.222 Abstract Structure and properties of small nanoparticles are still under discussion. Moreover, some thermodynamic properties and the structural behavior still remain partially unknown. One of the best investigated nanoparticles is the Au55 cluster, which has been analyzed experimentally and

• theoretically. However, up to now, the results of these studies are still inconsistent. Consequently, we have carried out the present ab initio study of the Au55 cluster, using up-to-date computational concepts, in order to clarify these issues. Our calculations have confirmed the experimental result that the

• the value of the surface energy. Keywords: amorphous; Au55 cluster; glass structure; phase transformation; surface energy; Introduction There is a lot of discussion about the structure and surface energy of small nanoparticles. However, this discussion is rather limited due to the fact that there