Тип публикации: статья из журнала
Год издания: 2009
Идентификатор DOI: 10.1021/jp904996e
Ключевые слова: Ab initio, Atomic structure, Density functionals, Empirical pseudo-potential, Endohedrals, Energetic stability, Er-doped, Erbium complexes, Erbium ion, Experimental data, Hartree-fock, Many body perturbation theory, Mass centers, Perturbation approach, Plane wave, Pseudopotentials, Quantum Dot, Silicon quantum dots, Strong binding, Strong electron correlations, Theoretical result, Crystal atomic structure, Electron correlations, Electron density measurement, Electronic properties, Electronic structure, Erbium, Perturbation techniques, Structural optimization, Semiconductor quantum dots
Аннотация: Atomic and electronic structures of Goldberg-type silicon quantum dots and their endohedral erbium complexes were studied using ab initio and plane wave pseudopotential density functional and Moller-Plesset many-body perturbation theories. During atomic structure optimizations, the erbium ions occupy mass centers inside the centralПоказать полностьюhollows of quantum dots of different symmetries. It was found that strong electron correlations within the Er 4f shell taken into account by empirical pseudopotential and post-Hartree-Fock perturbation approaches are responsible for strong binding of Er ions to quantum dots. We elucidate the effects of symmetry and discuss theoretical results in comparison to available experimental data,
Журнал: JOURNAL OF PHYSICAL CHEMISTRY C
Выпуск журнала: Vol. 113, Is. 36
Номера страниц: 15964-15968
ISSN журнала: 19327447
Место издания: WASHINGTON
Издатель: AMER CHEMICAL SOC