Related Experiment Video
Updated: Jul 4, 2026
12:11
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Theoretical study of hydrogenated Mg, Ca@Al12 clusters
1School of Physics and Material Science, Anhui University, Hefei, 230039 Anhui, People's Republic of China. qllufd@vip.sina.com
The Journal of Chemical Physics
|June 17, 2008
Summary
Adding magnesium and calcium to aluminum clusters with hydrogen significantly improves their stability and electronic properties. These hydrogenated metal-embedded aluminum clusters show promising physical and chemical stability.
Area of Science:
- Computational chemistry
- Materials science
- Quantum mechanics
Background:
- Aluminum clusters are of interest for their unique electronic and structural properties.
- Hydrogenated metal clusters offer tunable characteristics for various applications.
- Understanding the impact of alkali metal incorporation is crucial for designing stable nanomaterials.
Purpose of the Study:
- To investigate the structural and electronic properties of hydrogenated aluminum clusters embedded with Mg and Ca.
- To determine the effect of alkali metal insertion on the stability of Al(12) cage clusters.
- To analyze the charge distribution and bonding characteristics within these novel clusters.
Main Methods:
- Density Functional Theory (DFT) calculations were employed.
- Investigated aluminum clusters with 12 and 14 hydrogen atoms.
- Analyzed Mulliken population for charge transfer and bonding.
Main Results:
- Magnesium (Mg) and Calcium (Ca) insertion significantly enhances the stability of aluminum clusters.
- Hydrogen atoms preferentially occupy on-top sites on the cluster surfaces.
- Significant charge transfer was observed between Mg/Ca and Al atoms, indicating strong interactions.
Conclusions:
- Hydrogenated Mg- and Ca-embedded Al(12) clusters exhibit remarkable physical and chemical stability.
- These findings suggest potential applications for these stable, tunable nanomaterials.
- The study provides insights into the electronic structure and stability of complex metal hydrides.
Related Concept Videos
02:37Metallic Solids
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability. Many...
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability. Many...
02:38Electrophilic Addition to Alkynes: Halogenation
Introduction
Halogenation is another class of electrophilic addition reactions where a halogen molecule gets added across a π bond. In alkynes, the presence of two π bonds allows for the addition of two equivalents of halogens (bromine or chlorine). The addition of the first halogen molecule forms a trans-dihaloalkene as the major product and the cis isomer as the minor product. Subsequent addition of the second equivalent yields the tetrahalide.
Halogenation is another class of electrophilic addition reactions where a halogen molecule gets added across a π bond. In alkynes, the presence of two π bonds allows for the addition of two equivalents of halogens (bromine or chlorine). The addition of the first halogen molecule forms a trans-dihaloalkene as the major product and the cis isomer as the minor product. Subsequent addition of the second equivalent yields the tetrahalide.
02:13Reduction of Alkenes: Catalytic Hydrogenation
Alkenes undergo reduction by the addition of molecular hydrogen to give alkanes. Because the process generally occurs in the presence of a transition-metal catalyst, the reaction is called catalytic hydrogenation.
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the surface of...
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the surface of...
02:17Reduction of Alkenes: Asymmetric Catalytic Hydrogenation
Catalytic hydrogenation of alkenes is a transition-metal catalyzed reduction of the double bond using molecular hydrogen to give alkanes. The mode of hydrogen addition follows syn stereochemistry.
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...
02:30Stability of Substituted Cyclohexanes
This lesson discusses the stability of substituted cyclohexanes with a focus on energies of various conformers and the effect of 1,3-diaxial interactions.
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
02:10Carbocations
Carbocations are one of the reaction intermediates formed during several nucleophilic substitutions or elimination reactions. A carbocation is an electron-deficient species with the central carbon atom having six electrons and three bonded atoms. The central carbon in a carbocation is sp2 hybridized with trigonal planar geometry. It has an empty p orbital perpendicular to the plane of the structure that can accept electrons. Thus, carbocations act as strong electrophiles and may react with any...