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First principles study of structural, electronic and magnetic properties of SnGe_n^((0, ±1)) (n = 1–17) clusters

Journal of Semiconductors 2018年第4期39卷 1-13页

作者： Soumaia Djaadi kamal eddine aiadi Sofiane Mahtout Laboratoire de Developpement des Energies Nouvelles et Renouvelables en Zones Aride Universite de Ouargla 30000 Ouargla Algeria Laboratoire de physique Theorique Faculte des Sciences Exactes Universite de Bejaia 06000 Bejaia Algeria

The structures, relative stability and magnetic properties of pure Gen＋l, neutral cationic and anionic Sn- Gen （n = 1-17） clusters have been investigated by using the first principles density functional theory implemented in SIESTA packages. We find that with the increasing of cluster size, the Gen＋1 and SnGen（1, ±1） clusters tend to ad- opt compact structures. It has been also found that the Sn atom occupied a peripheral position for SnGen clusters when n 〈 12 and occupied a core position for n 〉 12. The structural and electronic properties such as optimized geometries, fragmentation energy, binding energy per atom, HOMO-LUMO gaps and second-order differences in energy of the pure G%＋1 and SnGen clusters in their ground state are calculated and analyzed. All isomers of neutral SnG% clusters are generally nonmagnetic except for n = 1 and 4, where the total spin magnetic moments is 2μb. The total （DOS） and partial density of states of these clusters have been calculated to understand the origin of peculiar magnetic properties. The cluster size dependence of vertical ionization potentials, vertical electronic affinities, chemical hardness, adiabatic electron affinities and adiabatic ionization potentials have been calculated and discussed.

关键词： DFT calculations Sn-Ge clusters structural properties electronic properties magnetic properties

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Experimental and simulation assessments of underwater light propagation

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Frontiers of Optoelectronics 2019年第4期12卷 405-412页

作者： Fatah ALMABOUADA Manuel Adler ABREU Joao M.P.COELHO kamal eddine aiadi Faculte des Mathematiques et des Sciences de la Matiere Departement de PhysiqueUniversite Kasdi Merbah OuarglaOuargla 30000Algerie Centre de Developpement des Technologies Avancees Division Milieux Ionises&LasersAlger 16303Algerie Laboratorio de Optica Laser e SistemasFaculdade de Ciencias da Universidade de Lisboa Campus do LumiarEstrada do Pago do LumiarLisboa 1649-03&Portugal Faculte des Mathematiques et des Sciences de la Matiere Laboratoire LENREZAUniversite Kasdi Merbah OuarglaOuargla 30000Algerie

This paper investigates the light propagation through several types of water by experimental and *** Zemax-ray tracing software allowed to simulate the propagation of light in water and to observe the receiver response by reproducing the real conditions of *** underwater environment has been reproduced by a 1.2 m long water tube and 20 cm in diameter with a glass window fitted on one *** use of tap water with different amounts of sand leads toward three types of water with different attenuation coefficients(0.133,0.343,0.580 m^-1).The light transmission in the three types of water was experimentally evaluated using a doubled Nd:YAG laser with energy of 4.3 mJ and a pulse width of 20 *** were done between simulation and experimental results.

关键词： underwater light propagation attenuation coefficient telescope laser range finder

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Growth behavior and electronic properties of Ge_(n+1) and AsGe_n(n = 1–20) clusters: a DFT study

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Journal of Semiconductors 2019年第3期40卷 9-17页

作者： M.Benaida K.E.aiadi S.Mahtout S.Djaadi W.Rammal M.Harb Laboratoire de Développement des Energies Nouvelles et Renouvelables en Zones Aride Université de Ouargla Laboratoire de Physique Théorique Faculté des Sciences Exactes Université de Bejaia Faculty of Sciences Lebanese University KAUST Catalysis Center (KCC) Physical Sciences and Engineering Division (PSE) King Abdullah University of Science and Technology (KAUST)

We present a systematic computational study based on the density functional theory(DFT) aiming to high light the possible effects of one As doping atom on the structural, energetic, and electronic properties of different isomers of Ge_(n+1) clusters with n = 1–20 atoms. By considering a large number of structures for each cluster size, the lowest-energy isomers are determined. The lowest-energy isomers reveal three-dimensional structures starting from n = 5. Their relative stability versus atomic size is examined based on the calculated binding energy, fragmentation energy, and second-order difference of energy. Doping Ge_(n+1) clusters with one As atom does not improve their stability. The electronic properties as a function of the atomic size are also discussed from the calculated HOMO–LUMO energy gap, vertical ionization potential, vertical electron affinity, and chemical hardness. The obtained results are significantly affected by the inclusion of one As atom into a Gen cluster.

关键词： density functional theory As–Ge clusters structural properties electronic properties

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