Analysis of the Configurations of a Crystal Surface. Pyrope (Mg3Al2Si3O12) as a Case Study
This paper presents a working methodology to determine all the possible surface configurations of a hkl crystal face. As a case study, we have applied our strategy to individuate the surface configurations of the {100}, {110}, and {112} forms of pyrope (Mg3Al2Si3O12). To identify the most stable sur...
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| Veröffentlicht in: | Crystal growth & design 2014-05, Vol.14 (5), p.2357-2365 |
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| container_title | Crystal growth & design |
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| creator | Massaro, F. R Bruno, M Nestola, F |
| description | This paper presents a working methodology to determine all the possible surface configurations of a hkl crystal face. As a case study, we have applied our strategy to individuate the surface configurations of the {100}, {110}, and {112} forms of pyrope (Mg3Al2Si3O12). To identify the most stable surface termination, we have performed an accurate ab initio study of the surface structures and energies at 0 K of the pyrope {100} configurations, by using the hybrid Hartree–Fock/density functional B3LYP Hamiltonian and a localized all-electron Gaussian-type basis set. Even if we are mainly interested in obtaining informations about the habit and genesis of natural garnets included in diamond (and pyrope is the main component of garnets trapped in diamonds), our results could be extremely useful to any researcher involved in the study of the surfaces of whatever crystalline phase. |
| doi_str_mv | 10.1021/cg500065s |
| format | Article |
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As a case study, we have applied our strategy to individuate the surface configurations of the {100}, {110}, and {112} forms of pyrope (Mg3Al2Si3O12). To identify the most stable surface termination, we have performed an accurate ab initio study of the surface structures and energies at 0 K of the pyrope {100} configurations, by using the hybrid Hartree–Fock/density functional B3LYP Hamiltonian and a localized all-electron Gaussian-type basis set. Even if we are mainly interested in obtaining informations about the habit and genesis of natural garnets included in diamond (and pyrope is the main component of garnets trapped in diamonds), our results could be extremely useful to any researcher involved in the study of the surfaces of whatever crystalline phase.</abstract><cop>Washington,DC</cop><pub>American Chemical Society</pub><doi>10.1021/cg500065s</doi><tpages>9</tpages><oa>free_for_read</oa></addata></record> |
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| subjects | Condensed matter: structure, mechanical and thermal properties Exact sciences and technology Physics Solid surfaces and solid-solid interfaces Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties) |
| title | Analysis of the Configurations of a Crystal Surface. Pyrope (Mg3Al2Si3O12) as a Case Study |
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