منابع مشابه
Carbon K edge structures of molecular crystals from first-principles: A comparison between phenanthrene and anthracene
By means of ab-initio calculations on the basis of the FPLAPW method, we compared the energy loss near edge structure (ELNES) of carbon K edges in crystalline phenanthrene and its isomer, anthracene. In these two organic compounds, different non-equivalent carbon atoms can result in distinct K edge spectra due to the different carbon-carbon bond lengths, as a characteristic behavior of the mole...
متن کاملPredicting structure of molecular crystals from first principles.
A recently developed method, symmetry-adapted perturbation theory based on the density-functional description of monomers [SAPT(DFT)], is shown to be sufficiently accurate and numerically efficient to facilitate predictions of the structure of molecular crystals from first principles. In one application, a SAPT(DFT) potential was used to generate and order polymorphs of the cyclotrimethylene tr...
متن کاملCrystals from metallic clusters: A first-principles calculation.
Rights: © 1993 American Physical Society (APS). This is the accepted version of the following article: Seitsonen, A. P. & Puska, M. J. & Alatalo, M. & Nieminen, Risto M. & Milman, V. & Payne, M. C. 1993. Crystals from metallic clusters: A first-principles calculation. Physical Review B. Volume 48, Issue 3. 1981-1983. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.48.1981, which has been pub...
متن کاملFirst-principles intermolecular binding energies in organic molecular crystals
The intermolecular binding (lattice) energies are calculated for the molecular crystals cyclotrimethylene trinitramine, pentaerythritol, and pentaerythritol tetranitrate using the CRYSTAL 98/03 and GAUSSIAN 98 programs, the DMOL program and the CASTEP program and compared with experiment. Calculating the theoretical intermolecular binding energy as a tool for testing the intrinsic quality of a ...
متن کاملExcitons in molecular crystals from first-principles many-body perturbation theory: Picene versus pentacene
Pierluigi Cudazzo,1 Matteo Gatti,1 and Angel Rubio1,2 1Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento Fı́sica de Materiales, Universidad del Paı́s Vasco UPV/EHU, Centro de Fı́sica de Materiales CSIC-UPV/EHU-MPC and DIPC, Avenida Tolosa 72, E-20018 San Sebastián, Spain 2Fritz-Haber-Institut der Max-Planck-Gesellschaft, Theory Department, Faradayweg 4-6, D-14195 Ber...
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: Nature
سال: 1988
ISSN: 0028-0836,1476-4687
DOI: 10.1038/335201a0