Optimization Parameters and Some Electronic Properties of AlSb Diamondoids: A Density Function Theory Study

Abstract

DensityfunctiontheorywithLSDA/3-21Gbasissetisusedtoinvestigatetheoptimization parameters such as (angles and bonds) and some electronic properties include (cohesive energy, energy gap and lattice constant) of AlSb at nano diamantine and different size of(Linear,Ring,DiamantineandTetramantine). Theresultsofthepresentworkshowthat theanglesofAlSbHnanomoleculeinrange(96,21-126.05Å)areneartostandardangleof diamond(109.47Å).Therefore,itisfoundthatthecohesiveenergyformoleculesofstudied indecreasestatewithincreasesizebuttheenergygapdecreasedingraduallyshapefrom (5.2-2.1eV)withincreaseofthenumberofatoms,thattypicalisonthelatticeconstant.It isfinallyshownthatthesizemoleculeshasdirecteffectonelectronicpropertiestomaterial studiedthatcanusedthismaterialindifferentapplicationsandaccordingtothepurpose askedfor.