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Potential Functions and Static and Dynamic Properties of Mgm+Arn (m = 1, 2; n = 1−18) Clusters
| Content Provider | Semantic Scholar |
|---|---|
| Author | Fanourgakis, George S. Farantos, Stavros C. |
| Copyright Year | 1996 |
| Abstract | Analytical potential functions have been constructed for Mgm+Arn, m=1, 2, clusters by combining ab initio calculations with the electrostatic model of ion−induced dipole and induced dipole−induced dipole interactions. The most stable structures and dynamic properties are investigated by molecular dynamics techniques. For Mg+Ar12 an icosahedral geometry is predicted. For Mg+Arn clusters with n = 7−12 two series of minima with small differences in energy were found; in one the magnesium ion stays inside the cluster (solvated) and in the other on the surface of the system. For n > 9, clusters with Mg on the surface are slightly more stable and have a distinguishable high vibrational frequency relative to those with the magnesium ion inside. We find no such trends for Mg2+Arn clusters, in which the Mg cation is always solvated. The absolute minimum of Mg2+Ar4 is a regular tetrahedron, and that of Mg2+Ar6, a regular octahedron. The stability of all these clusters is investigated by studying caloric curves, roo... |
| Starting Page | 3900 |
| Ending Page | 3909 |
| Page Count | 10 |
| File Format | PDF HTM / HTML |
| DOI | 10.1021/jp9514382 |
| Alternate Webpage(s) | http://tccc.iesl.forth.gr/general/intro/pdf/64.pdf |
| Alternate Webpage(s) | https://doi.org/10.1021/jp9514382 |
| Volume Number | 100 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |