Geometric Transition and Electronic Properties of Titanium-Doped Aluminum Clusters: AlnTi (n = 2-24).
Summary of "Geometric Transition and Electronic Properties of Titanium-Doped Aluminum Clusters: AlnTi (n = 2-24)."
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
The electronic properties of 3d transition metal (TM)-decorated silicene were investigated by using density functional calculations in an attempt to replace graphene in electronic applications, owing ...
We studied the doping effects on the electronic and structural properties of graphene upon interaction with phenol. Calculations were performed within the periodic density functional theory as impleme...
Anisotropic electronic conductivity is reported for isosymmetric phase boundaries in highly strained bismuth ferrite, which are the (fully epitaxial) connecting regions between two different structura...
The electronic structure and optical properties of Mn and B, C, N co-doped molybdenum disulfide (MoS2) monolayers have been investigated through first-principles calculations. It is shown that the MoS...
The geometry structures, relative stabilities, and electronic properties of neutral and anionic Ag n S m (n + m ≤ 7) clusters have been investigated systematically by means of density functi...
Primary objective : To evaluate the quality of fractures setting and osteotomy of the facial massif osteosynthesised with resorbable device PLLA/PGA compared with usual Titanium plates. ...
Titanium elastic nails in the pediatric femoral fractures: A prospective randomized clinical trial of eliminating nail protrusion to decrease soft tissue complications
The effects on indices of gingivitis/periodontitis will differ between study arms in which the titanium dioxide semiconductor toothbrush is used, compared to an otherwise identical toothbr...
The complexity of cancer patients' symptoms and health problems constitutes considerable distress and burden for patients and their family caregivers. To help them manage the illness effec...
Titanium Sapphire laser trabeculoplasty is effective in lowering intraocular pressure in glaucoma patients, and is comparable to argon laser trabeculoplasty
Medical and Biotech [MESH] Definitions
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)
An oxide of aluminum, occurring in nature as various minerals such as bauxite, corundum, etc. It is used as an adsorbent, desiccating agent, and catalyst, and in the manufacture of dental cements and refractories.
Any of the numerous types of clay which contain varying proportions of Al2O3 and SiO2. They are made synthetically by heating aluminum fluoride at 1000-2000 degrees C with silica and water vapor. (From Hawley's Condensed Chemical Dictionary, 11th ed)