Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects
نویسندگان
چکیده
منابع مشابه
Structural and thermodynamic properties of Alumina
We have investigated the electronic structure and thermodynamic properties of supercell of the -Al2O3 by first-principles calculation in framework of density functional theory (DFT) and full potential linearized augmented plane wave (FP-LAPW) with generalized gradient approximation (GGA) and by quasi-harmonic Debye model. Our calculated value for direct band gap of α-Al2O3 is 7.2 eV which i...
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Abasic sites represent the most frequent lesion in DNA. Since several events generating abasic sites concern guanines, this damage is particularly important in quadruplex forming G-rich sequences, many of which are believed to be involved in several biological roles. However, the effects of abasic sites in sequences forming quadruplexes have been poorly studied. Here, we investigated the effect...
متن کاملElectronic and structural properties of nanoclusters
Nanoclusters have gained a huge interest due to their unique properties. They represent an intermediate state between an atom and a solid, which manifests itself in their atomic configurations and electronic structure. The applications of nanoclusters require detailed understanding of their properties and strongly depend on the ability to control their synthesis process. Significant effort has ...
متن کاملThe Effect of Boron Nitride Nanocage on the Thermodynamic and Energetic Properties of TATB
In this research, IR and frontier molecular orbital computations were employed for investigating the influence of B12N12 on the energetic and thermodynamic parameters of TATB. The Computed enthalpy changes and Gibbs free energy variations showed TATB interaction with this nanostructure is exothermic, spontaneous and experimentally possible. The specific ...
متن کاملstructural and thermodynamic properties of alumina
we have investigated the electronic structure and thermodynamic properties of supercell of the -al2o3 by first-principles calculation in framework of density functional theory (dft) and full potential linearized augmented plane wave (fp-lapw) with generalized gradient approximation (gga) and by quasi-harmonic debye model. our calculated value for direct band gap of α-al2o3 is 7.2 ev which is v...
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ژورنال
عنوان ژورنال: Reviews of Modern Physics
سال: 2005
ISSN: 0034-6861,1539-0756
DOI: 10.1103/revmodphys.77.371