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Equilibrium geometries of AlnTi (n = 2-24) clusters were studied using density-functional theory with generalized gradient approximation. The resulting geometries showed that the titanium atom remains on the surface of clusters for n < 20 but is endohedrally doped from n = 20. This structural transition confirms the previous experiment results obtained by studying their abilities for argon physisorption (Lang, S. M.; Claes, P.; Neukermans, S.; Janssens, E. J. Am. Soc. Mass Spectrom.2011, 22, 1508). The average bond lengths, coordination numbers, relative stabilities, electronic properties, and other relevant properties were discussed. It was found that the doped titanium atoms strengthen the stabilities of the pure aluminum clusters. The coordination numbers of titanium atoms along with the average Al-Ti bond lengths undergo dramatic increases during the structural transition. The intra-atomic hybridization exists in both Ti and Al atoms, and charge transfer from Al atoms to Ti atom were found in these complexes, which should reflect the strength of Al-Ti interactions. Electronic structure analysis based on the partial density of states reveals stronger Al-Ti interactions for the endohedrally doped structures.
Institute of Atomic and Molecular Physics, Sichuan University , Chengdu 610065, China.
This article was published in the following journal.
Name: The journal of physical chemistry. A
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Investigative techniques which measure the topological, geometric, and or geographic properties of the entities studied.
Lasers which use a solid, as opposed to a liquid or gas, as the lasing medium. Common materials used are crystals, such as YAG (YTTRIUM aluminum garnet); alexandrite; and CORUNDUM, doped with a rare earth element such as a NEODYMIUM; ERBIUM; or HOLMIUM. The output is sometimes additionally modified by addition of non-linear optical materials such as potassium titanyl phosphate crystal, which for example is used with neodymium YAG lasers to convert the output light to the visible range.
Inorganic compounds that contain aluminum as an integral part of the molecule.
Lasers with a semiconductor diode as the active medium. Diode lasers transform electric energy to light using the same principle as a light-emitting diode (LED), but with internal reflection capability, thus forming a resonator where a stimulated light can reflect back and forth, allowing only a certain wavelength to be emitted. The emission of a given device is determined by the active compound used (e.g., gallium arsenide crystals doped with aluminum or indium). Typical wavelengths are 810, 1,060 and 1,300 nm. (From UMDNS, 2005)
Techniques which study entities using their topological, geometric, or geographic properties and include the dimension of time in the analysis.