Title
Atomic and Electronic Structure of New Hollow-Based Symmetric Families of Silicon Nanoclusters
Campus Units
Chemistry, Ames Laboratory
Document Type
Article
Publication Version
Published Version
Publication Date
12-2007
Journal or Book Title
Journal of Physical Chemistry C
Volume
111
Issue
51
First Page
18824
Last Page
18830
DOI
10.1021/jp0777216
Abstract
We have systematically constructed a set of stable silicon nanocluster families with large arbitrary fullerene-type hollows inside. In addition, conglomerate structures are designed by connecting the nanoclusters through pentagonal and hexagonal junctions. The atomic and electronic structure of the proposed objects is investigated using the semiempirical quantum-mechanical method. It is shown that within each family the band gap and the stability are inversely proportional to the particle effective size. The clusters inherit a wide variety of structural and symmetry properties from their parent silicon fullerenes. The conglomerates confine electrons like quasi-molecules with a peculiar electronic structure related to the junctions. Quantum dots and their conglomerates can host guest atoms in their hollows and therefore present a new promising type of nanomaterials with tunable electronic properties.
Copyright Owner
American Chemical Society
Copyright Date
2007
Language
en
File Format
application/pdf
Recommended Citation
Avramov, Pavel V.; Fedorov, Dmitri G.; Sorokin, Pavel B.; Chernozatonskii, Leonid A.; and Gordon, Mark S., "Atomic and Electronic Structure of New Hollow-Based Symmetric Families of Silicon Nanoclusters" (2007). Ames Laboratory Publications. 335.
https://lib.dr.iastate.edu/ameslab_pubs/335
Comments
Reprinted (adapted) with permission from Journal of Physical Chemistry C 111 (2007): 18824, doi:10.1021/jp0777216. Copyright 2007 American Chemical Society.