نتایج جستجو برای: partial atomic charge

تعداد نتایج: 453230  

2006
C. Schuster

We present results of electronic structure calculations for aluminium contacts of atomic size, based on density functional theory and the local density approximation. Addressing the atomic orbitals at the neck of the nanocontact, we find that the local band structure deviates strongly from bulk fcc aluminium. In particular, hybridization between Al 3s and 3p states is fully suppressed due to di...

اکبرزاده, هادی, خسروی‌زاده, شکوفه, هاشمی‌فر, سیدجواد,

Topological analysis of the electronic charge density is introduced as a new tool for studying the electronic properties of the materials. In this method, the eigen values of the Hessian matrix of the electronic charge density as an scalar field are used to estimate the strength of the atomic bonds. We employ this method to study the half-metallic phase transition of MnAs in zinc blende structu...

2004
H. Bruning D. Feil

In this article the quantum chemically calculated charge density distribution of 18-crown-6 and the K+ . . .l8-crown-6 complex are compared with the charge density distribution of smaller molecules and corresponding complexes which can be considered as fragments of the 18-crown-6 molecule. An analysis of the charge density distribution in terms of atomic charge distribution according to the sto...

Journal: :Proceedings of the National Academy of Sciences 2018

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