Track topics on Twitter Track topics that are important to you
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 Verdet constant and thermo-optical characteristics of a Si-doped and Ti-doped terbium aluminum garnet ceramics have been investigated. It is shown that the Verdet constant of the samples is ∼40%...
Atomically precise, doped metal clusters are receiving wide research interest due to their synergistic properties dependent on the metal composition. To understand the electronic properties of doped c...
Aluminum-doped zinc oxide (AZO) thin films were prepared on glass substrate using a magnetron sputtering system. In this work, a powder target was used as a source material for low cost applications, ...
By employing first principles DFT calculations, we propose a new stable model for Mo6S9 nanowires (NWs) obtained by condensing tetrahedral Mo4S6 clusters rather than octahedral Mo6S8 clusters, which a...
The goal of this study was to assess the electrochemical properties of boron-doped diamond (BDD) electrodes in relation to conventional titanium nitride (TiN) electrodes through in vitro and in vivo m...
The purpose of this study is to assess the change of crestal bone level at the Titanium Zirconium (TiZr) compared to Titanium (grade IV) implant between surgery and 6, 12, 24, and 36 month...
A Randomized controlled Clinical trial including 96 patients in which aim is to investigate the clinical outcome of dental implants in titanium-zirconium alloy compared to traditional tita...
The use of long-lasting insecticide treated nets (LLINs) is shown to reduce malaria prevalence. The Tanzania Net Voucher Scheme has been an active component of bed net distribution to preg...
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. ...
A stepped-wedge cluster design will be used, with the duration of the trial being 50 weeks. The 'stepped-wedge ' cluster randomised trial is a form of cross-over design with unidirectional...
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)