DFT study of small aluminum and boron hydrides: isomeric composition and physical properties

• Published in: Structural chemistry Vol. 29; no. 1; pp. 49 - 68
• Main Authors: Loukhovitski, Boris I., Torokhov, Sergey A., Loukhovitskaya, Ekaterina E., Sharipov, Alexander S.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01-02-2018; Springer Nature B.V
• Subjects: Aluminum; Anharmonicity; Atomic structure; Boron hydrides; Chemistry; Chemistry and Materials Science; Clusters; Collision dynamics; Computer Applications in Chemistry; Density functional theory; Dipole moments; Electron states; Enthalpy; Hydrides; Hydrogen storage materials; Isomers; Molecular orbitals; Original Research; Physical Chemistry; Physical properties; Specific heat; Theoretical and Computational Chemistry; Boranes; DFT; Alanes; Structure; Physical properties; Atomic clusters
• ISSN: 1040-0400; 1572-9001
• DOI: 10.1007/s11224-017-1000-5

The structure, energetics, and physical properties, including rotational constants, characteristic vibrational temperatures, dipole moment, static polarizability, HOMO-LUMO gap, formation enthalpy and collision diameter of different isomeric forms of atomic Al
n
H
m
and B
n
H
m
clusters with
n
= 1..4 and all feasible
m
numbers are studied within the density functional theory framework. The search of isomer structures has been accomplished using multistep hierarchical algorithm. Temperature dependences of thermodynamic functions (enthalpy, entropy and specific heat capacity) have been calculated both for the individual isomers and for the ensemble of isomers with equilibrium composition for each class of clusters, taking into account the anharmonicity of cluster vibrations and the contribution of excited electronic states. The prospects of the application of small atomic Al
n
H
m
and B
n
H
m
clusters as the components of energetic and hydrogen storage materials are also discussed.