Results 31 to 40 of about 96,682 (290)

Ab initio calculations of structural and electronic properties of CdTe clusters

, 2006
We present results of a study of small stoichiometric $Cd_{n}Te_{n}$ ($1{\leq}n{\leq}6$) clusters and few medium sized non-stoichiometric $Cd_{m}Te_{n}$ [($m,n= 13, 16, 19$); ($m{\neq}n$)] clusters using the Density Functional formalism and projector ...
Anjali Kshirsagar, D. Vogel, E. Spano, J. Li, J. P. Perdew, L. W. Wang, M. L. Cohen, N. W. Ashcroft, O. Gunnarsson, S.-H. Wei, Somesh Kr. Bhattacharya, V. Albe   +11 more
core   +1 more source

Effect of molecular and electronic structure on the light harvesting properties of dye sensitizers [PDF]

, 2007
The systematic trends in structural and electronic properties of perylene diimide (PDI) derived dye molecules have been investigated by DFT calculations based on projector augmented wave (PAW) method including gradient corrected exchange-correlation ...
Acebal P., Alstrum-Acevedo J. H., Banuelos Prieto J., Becke A. D., Benkö G., Blöchl P. E., Braun D., Brocks G., Campbell L., Chakraborty S., D. Uner, Daul C., Dreuw A., Duncan W. R., E. Mete, Eisenberg R., Ferrere S., Ford W. E., Gorelsky S. I., Grätzel M., Hara K., Hay P. J., Henkelman G., Hinsch A., Kallioinen J., Kendall R. A., Kober E. M., Kondov I., Kresse G., Kresse G., Kresse G., Lee C., M. Çakmak, Martineau D., Naito K., Nakade S., O'Reagan B., O. Gulseren, Ozcan O., Pasveer W. F., Perdew J. P., Persson P., Rillema D. P., Saes M., Schmidt-Mende L., Stier W., Tachibana Y., Thompson D. W., Wang P., Wang P., Yukruk F., Ş. Ellialtoǧlu   +51 more
core   +3 more sources

Spin Polarized Transport Through a Single-Molecule Magnet: Current-Induced Magnetic Switching

, 2007
Magnetic switching of a single-molecule magnet (SMM) due to spin-polarized current is investigated theoretically. The charge transfer between the electrodes takes place via the lowest unoccupied molecular orbital (LUMO) of the SMM.
D. C. Ralph, D. Weinmann, Józef Barnaś, Maciej Misiorny   +3 more
core   +1 more source

The role of potassium orbitals in the metallic behavior of K3picene [PDF]

, 2014
Detailed electronic structure calculations of picene clusters doped by potassium modeling the crystalline K3picene structure show that while two electrons are completely transferred from potassium atoms to the LUMO of pristine picene, the third one ...
Chiappe, G., Guijarro, A., Louis, E., San-Fabian, E., Verges, J. A.   +4 more
core   +3 more sources

Charge transport across metal/molecular (alkyl) monolayer-Si junctions is dominated by the LUMO level

, 2011
We compare the charge transport characteristics of heavy doped p- and n-Si-alkyl chain/Hg junctions. Photoelectron spectroscopy (UPS, IPES and XPS) results for the molecule-Si band alignment at equilibrium show the Fermi level to LUMO energy difference ...
Antoine Kahn, Ayelet Vilan, David Cahen, E. Rhoderick, Han Zuilhof, Hossam Haick, L. Esaki, Leeor Kronik, Lior Segev, Luc Scheres, Omer Yaffe, S. M. Sze, Sreenivasa Reddy Puniredd, Tal Ely, Yabing Qi   +14 more
core   +3 more sources

Tuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment: A DFT study [PDF]

, 2017
Indexación: Scopus.Four acceptor-donor organic conjugated molecules based on thieno[3,4-b]pyrazine-terthienyls were analyzed in order to explore the effect of the donor substituent on their molecular structures, electronic and optical properties. Density
Aicha, Y.A., Bouachrine, M., Bouzzine, S.M., Hamidi, M., Mendoza-Huizar, L.H., Salgado-Morán, G., Tagle, R.R., Zair, T.   +7 more
core   +1 more source

Laser-induced spin protection and switching in a specially designed magnetic dot: A theoretical investigation

, 2011
Most laser-induced femtosecond magnetism investigations are done in magnetic thin films. Nanostructured magnetic dots, with their reduced dimensionality, present new opportunities for spin manipulation. Here we predict that if a magnetic dot has a dipole-
Blaha P., G. P. Zhang, M. S. Si, Si M. S., T. F. George   +4 more
core   +1 more source

Semiconducting Monolayer Materials as a Tunable Platform for Excitonic Solar Cells [PDF]

, 2012
The recent advent of two-dimensional monolayer materials with tunable optoelectronic properties and high carrier mobility offers renewed opportunities for efficient, ultra-thin excitonic solar cells alternative to those based on conjugated polymer and ...
Akaike K., Ataca C., Bernardi M., Blase X., Cabanillas-Gonzales J., Ci L., Dou L., Faist M. A., Franceschetti A., Gabor N. M., Gao G., Geim A., Giannozzi P., Giantomassi M., Ginley D., Gregg B. A., Jeffrey C. Grossman, Kanai Y., Levendorf M. P., Li J., Liu L., Lui C. H., Lunt R. R., Lyons L. E., Marco Bernardi, Marini A., Maurizia Palummo, Mayer A. C., Miao X., Miyake T., Monkhorst H. J., Nair R. R., Nelson J., Perdew J., Perdew J. P., Perez M. D., Radisavljevic B., Ross R. T., Rydberg H., Sargent E. H., Sato N., Scharber M. C., Shockley W., Song J. C. W., Splendiani A., Troullier N., Vanderbilt D., Wienk M. M.   +47 more
core   +3 more sources

Analyzing Electronic Excitations and Exciton Binding Energies in Y6 Films

Advanced Functional Materials, EarlyView.
The Y6 molecule is used for increasing the efficiency of organic solar cells. The exciton binding energy is calculated for ensembles of Y6 molecules that are representative of the typically used films. The calculations show that the excitons typically spread out over many molecules.
Sahar Javaid Akram, Sophie Meißner, Stephan Kümmel   +2 more
wiley   +1 more source

Synthesis and spectroscopic study of adhesive polymer materials based on urea-formaldehyde and isoamyl alcohol [PDF]

BIO Web of Conferences
The synthesis and identification of adhesive polymer materials based on urea-formaldehyde and isoamyl alcohol represent a crucial area of research in the field of materials science and industrial applications.
Nazarov Saifulla, Amrieva Sabina, Ganiev Bakhtiyor, Nazarov Nurulla   +3 more
doaj   +1 more source