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Surfaces and Clusters of Mg ( NH 2 ) 2 Studied by Density Functional Theory Calculations
| Content Provider | Semantic Scholar |
|---|---|
| Author | Seip, Torleif A. T. Olsen, Roar Aspesæter Løvvik, Ole Martin |
| Copyright Year | 2009 |
| Abstract | Mg(NH2)2 was studied by bulk, slab, and cluster calculations based on density functional theory within the generalized gradient approximation. Mg(NH2)2 is confirmed to have a tetragonal unit cell belonging to the space group I41/acd. Five different slabs and their corresponding cleavage energies have been calculated. The most stable surface was the (112) surface, supported by low cleavage energy, special symmetry properties, and small structural changes found during ionic relaxation. Comparison of the density of states calculated from bulk, slab, and clusters indicated that occupied states in the band gap of clusters can be one reason why complex hydrides with nanoparticle structure have enhanced kinetics (in addition to the increased surface area). Calculations of the energy change during removal of NH3 and H2 showed that it is energetically easier to remove NH3 than H2 from Mg(NH2)2, confirming a general trend for metal-N-H systems. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://folk.uio.no/olem/papers/seip2009.pdf |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Ammonia measurement Approximation Artificial nanoparticles Crystal structure Density functional theory Energy, Physics Functional theories of grammar Gradient H2 Database Engine Ionic Kinetics Internet Protocol Linear programming relaxation NetHack Slab allocation |
| Content Type | Text |
| Resource Type | Article |
