Electronic, Structural and Vibrational Properties of GaP Diamondoids and Nanocrystals: A Density Functional Theory Study
نویسندگان
چکیده
منابع مشابه
Structural, electronic and vibrational properties of tetragonal zirconia under pressure: a density functional theory study.
We present the results of a plane wave based density functional study of the structure and properties of tetragonal zirconia in the range of pressures from 0 to 50 GPa. We predict a transition to a fluorite-type cubic structure at 37 GPa which is likely to be of a soft mode origin and is accompanied by a power law decrease of the frequency of the Raman-active A(1g) mode. A detailed study of the...
متن کاملStructural and Vibrational Properties of Trehalose: A Density Functional Study
P. Ballone,*,†,‡ M. Marchi,§ C. Branca,† and S. Magazú† Istituto Nazionale per la Fisica della Materia and Dipartimento di Fisica, UniVersitá degli Studi di Messina, Contrada Papardo, C.P. 50, 98166 Messina, Italy, Section de Biophysique des Protéines et des Membranes, DBCM, DSV, CEA, Centre d’EÄ tudes, Saclay, 91191 Gif-sur-YVette Cedex, France, and Institut für Festkörper Forschung, Forschung...
متن کاملElectronic properties of hydrogenated porous Graphene based nanoribbons: A density functional theory study
The structural and electronic properties of the hydrogenated porous graphene nanoribbons were studied by using density functional theory calculations. The results show that the hydrogenated porous graphene nanoribbons are energetically stable. The effects of ribbon type and ribbon width on the electronic properties of these nanoribbons were investigated. It was found that both armchair and zigz...
متن کاملStructural, electronic and optical properties of tetrahedral SixGe47−x : H60 nanocrystals: A Density Functional study
The structural, cohesive, electronic and optical properties of mixed SiGe:H quantum dots are studied by Density Functional Theory (DFT) calculations on a representative ensemble of medium size nanoparticles of the form SixGe47−x : H60. The calculations have been performed in the framework of the hybrid non-local exchange-correlation functional of Becke, Lee, Parr and Yang (B3LYP). Besides the g...
متن کاملVibrational, Structural and Electronic properties of 6-methyl nicotinic acid by Density Functional Theory
The equilibrium geometry and harmonic frequencies of the 6-methylnicotinic acid, were determined and analyzed at DFT level employing the basis set 6-311+G(d,p). The skeleton of the optimized molecule is non-planar. In general, a good agreement between experimental and calculated normal modes of vibrations has been observed. The molecular electrostatic potential surface has been used along with ...
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: Nanomaterials and Nanotechnology
سال: 2015
ISSN: 1847-9804,1847-9804
DOI: 10.5772/60577