%0 Journal Article
%T <i>Ab Initio</i> Molecular Orbital Calculation for Optical and Electronic Properties Evaluation of Small and Medium Size Silicon Nano-Clusters Found in Silicon Rich Oxide Films
%A N¨¦stor David Espinosa Torres
%A Jos¨¦ Francisco Javier Flores Gracia
%A Jos¨¦ Alberto Luna L¨®pez
%A Juan Carlos Ram¨ªrez Garc¨ªa
%A Alfredo Morales S¨¢nchez
%A Jos¨¦ Luis Sosa S¨¢nchez
%A David Hern¨¢ndez de la Luz
%A Francisco Morales Morales
%J Journal of Modern Physics
%P 1-26
%@ 2153-120X
%D 2013
%I Scientific Research Publishing
%R 10.4236/jmp.2013.411A2001
%X <p style=\"text-align:justify;\">
	<span style=\"font-family:Verdana;\">In systems in atomic and nano scales such as clusters or
agglomerates constituted of particles from a few to less than one hundred of
atoms, quantum confinement effects are very important. Their optical and
electronic properties are often dependent on the size of the systems and the
way in which the atoms in these clusters are bonded. Generally, these nano-structures
display optical and electronic properties significantly different of those
found in corresponding bulk materials. Silicon agglomerates found in Silicon
Rich Oxide (SRO) films have optical properties, which have reported as depend</span><span style=\"font-family:Verdana;\">ed</span><span style=\"font-family:Verdana;\"> directly on nano-crystal size. Furthermore, the room temperature
photoluminescence (PL) of Silicon Rich Oxides (SRO) has repeatedly generated a
huge interest due to their possible applications in optoelectronic devices.
However, a plausible emission mechanism has not yet widespread acceptance of
the scientific community. In this research, we employed the Density Functional
Theory with a functional B3LYP and a basis set 6</span><span> </span><span style=\"font-family:Verdana;\">-</span><span> </span><span style=\"font-family:Verdana;\">31G* to
calculate the optical and electronic properties of small (six to ten silicon
atoms) and medium size clusters of silicon (constituted of eleven to fourteen
silicon atoms). With the theoretical calculation of the structural and optical
properties of silicon clusters</span><span style=\"font-family:Verdana;\">, it</span><span style=\"font-family:Verdana;\"> is possible to evaluate the contribution of
silicon agglomerates in the luminescent emission mechanism experimentally found
in thin SRO films.</span> 
</p>
%K Nano-Crystals
%K Silicon Clusters
%K Silicon-Rich Oxide
%K Luminescence
%K Magic-Number
%U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=40287