منابع مشابه
Microsolvation of NO2+ in Helium: An Ab Initio Study on NO2+-Hen Clusters (n ≤ 7)
In this study, the interaction between NO2+ cation and Hen (n = 1-7) clusters is investigated by means of ab initio calculations at MP2/aug-cc-pVTZ and QCISD/aug-cc-pVTZ computational levels. The first and second solvation shells were obtained while N atom of NO2+ interacts with five and two He atoms, respectively. Stabilizat...
متن کاملAb initio structure determination of n-diamond
A systematic computational study on the crystal structure of n-diamond has been performed using first-principle methods. A novel carbon allotrope with hexagonal symmetry R32 space group has been predicted. We name it as HR-carbon. HR-carbon composed of lonsdaleite layers and unique C3 isosceles triangle rings, is stable over graphite phase above 14.2 GPa. The simulated x-ray diffraction pattern...
متن کاملDissociative recombination of N + 2 : An ab initio study
D. A. Little,1 K. Chakrabarti,2,3 J. Zs. Mezei,2,4,5 I. F. Schneider,2,4 and J. Tennyson1 1Department of Physics and Astronomy, University College London, Gower Street, London, WC1E 6BT, United Kingdom 2LOMC CNRS-UMR-6294, Université du Havre, 76058 Le Havre, France 3Department of Mathematics, Scottish Church College, 1 & 3 Urquhart Sq., Kolkata 700 006, India 4Laboratoire Aimé-Cotton, CNRS/Uni...
متن کاملAb Initio Study of Structural and Electronic Properties of (ZnO)n “Magical” Nanoclusters n = (34, 60)
Density functional theory studies of the structural and electronic properties of nanoclusters (ZnO) n (n = 34, 60) in different geometric configurations were conducted. For each cluster, an optimization (relaxation) of structure geometry was performed, and the basic properties of the band structure were investigated. It was established that for the (ZnO)34 nanoclusters, the most stable are full...
متن کاملAb initio study of the structural, mechanical and thermal properties of (B, Al and Ga)-N nanotubes (4,0)
In this work we use density functional theory based on the ultra-soft pseudo-potential to calculate thestructural, mechanical and thermal properties of narrow single walled BN, AlN and GaN nanotubes.The electron-electron interactions were expressed within the local density approximation (LDA). Wehave also obtained the Phonon dispersion and elastic constants of these nanotubes using the densityf...
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ژورنال
عنوان ژورنال: International Journal for Research in Applied Science and Engineering Technology
سال: 2017
ISSN: 2321-9653
DOI: 10.22214/ijraset.2017.11255