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  Physics Express 2011, 1: 9
  Review Article
Diamondoid molecules behavior prediction by ab initio methods
  Elmo Silvano de Araujoa, G. Ali Mansooria, Yong Xueb, Patricia Lopes Barros de Araujoa  
a Department of BioEngineering, University of Illinois at Chicago, Chicago, IL 60607, USA
b Department of Physics, University of Illinois at Chicago, Chicago, IL 60607, USA

  In this paper, we present quantum mechanical investigations into electronic, structural and intermolecular properties of diamondoids. Diamondoid molecules are cage-like, ultra stable, saturated hydrocarbons. Their basic repetitive unit is a ten-carbon tetracyclic cage system called “adamantine” followed by diamantane, triamantane, tetramantane, etc. They show unique properties due to their exceptional atomic arrangements. Interesting nanotechnology applications are proposed for diamondoid molecules, such as structural components of nanosystems, carriers in drug delivery, their use in formation of self-assembly monolayers and their applications in crystal engineering, to name a few. Quantum mechanical computations are advanced to a level that we can predict properties of diamondoid molecules with unprecedented precision. Initially, we review some recurrent terms in quantum calculations including Hartree-Fock approximation, density functional theory, ab initio calculations and related commercial and developing scientific computer packages. Afterward, we present a number of case studies including electronic and structural properties of diamondoids and their intermolecular interactions. Specifically we review advances made in diamondoids quantum confinement effects, ionization potentials, electronic affinity, quantum conductance and intermolecular interaction between adamantine and AFM tip made up of gold. We also present studies made on functionalized diamondoid molecules (diamondoid derivatives) for possible applications in MEMS and NEMS.
  Ab initio calculation; Diamondoid; Electronic properties; Intermolecular interactions; Quantum conductance; Quantum confinement; Structural properties  

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