منابع مشابه
Electronic structure of wet DNA.
The electronic properties of a Z-DNA crystal synthesized in the laboratory are investigated by means of density-functional theory Car-Parrinello calculations. The electronic structure has a gap of only 1.28 eV. This separates a manifold of 12 occupied states which came from the pi guanine orbitals from the lowest empty states in which the electron is transferred to the Na+ from PO-4 groups and ...
متن کاملAn Iridatropylium Cation: Investigation of Electronic Structure
A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...
متن کاملElectronic band structure of a Carbon nanotube superlattice
By employing the theoretical method based on tight-binding, we study electronic band structure of single-wall carbon nanotube (CNT) superlattices, which the system is the made of the junction between the zigzag and armchair carbon nanotubes. Exactly at the place of connection, it is appeared the pentagon–heptagon pairs as topological defect in carbon hexagonal network. The calculations are base...
متن کاملElectronic band structure of a Carbon nanotube superlattice
By employing the theoretical method based on tight-binding, we study electronic band structure of single-wall carbon nanotube (CNT) superlattices, which the system is the made of the junction between the zigzag and armchair carbon nanotubes. Exactly at the place of connection, it is appeared the pentagon–heptagon pairs as topological defect in carbon hexagonal network. The calculations are base...
متن کاملLattice Boltzmann Model for Electronic Structure Simulations
M. Mendoza, H.J. Herrmann, S. Succi Computational Physics for Engineering Materials, Institute for Building Materials, ETH Zürich, Schafmattstrasse 6, HIF, CH-8093 Zürich (Switzerland). Istituto per le Applicazioni del Calcolo C.N.R., Via dei Taurini, 19 00185, Rome (Italy), and Institute for Advanced Computational Science, Harvard University, Oxford Street, 29, MA 0213879, Cambridge, (USA). De...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Computer Chemistry, Japan
سال: 2017
ISSN: 1347-1767,1347-3824
DOI: 10.2477/jccj.2017-0052