Electronic Structure and Bonding of Icosahedral Core–Shell Gold–Silver Nanoalloy Clusters Au144–xAgx(SR)60

QTAIM study of Bonding and Structure of Pure Atomic Clusters,Part III : Nn Clusters (n= 4,6)

DFT and QTAIM computations have been performed on numbers of pure nitrogen cluster speciesi.e. Nn (n = 4, 6) for investigating the structure and bonding. This study is critical since thesemolecules have been nominated as the good synthetic targets of High Energy Materials (HEM).0nthe other hand the decomposition mechanism is closely depends on the bonding pattern. Thislatter concept was searche...

nanoalloy clusters

qtaim study of bonding and structure of pure atomic clusters,part iii : nn clusters (n= 4,6)

dft and qtaim computations have been performed on numbers of pure nitrogen cluster speciesi.e. nn (n = 4, 6) for investigating the structure and bonding. this study is critical since thesemolecules have been nominated as the good synthetic targets of high energy materials (hem).0nthe other hand the decomposition mechanism is closely depends on the bonding pattern. thislatter concept was searche...

Structure and bonding of small semiconductor clusters.

We calculate the geometrical and electronic structure of small Sin, Sin +, and Sin clusters up to sites n = 14 within a combined tight-binding-density-functional-theory scheme. Especially stable structures for n = 6 and 10 coincide with observed abundancies in the experimental mass spectra. All equilibrium structures are found to be close packed, with a different bonding than found in the bulk ...

Structure and bonding in ionized water clusters.

The structure and bonding in ionized water clusters, (H2O)(n)(+) (n = 3–9), has been studied using the basin hopping search algorithm in combination with quantum chemical calculations. Initially candidate low energy isomers were generated using basin hopping in conjunction with density functional theory. Subsequently, the structures and energies were refined using second order Møller–Plesset pe...