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Towards double-functionalized small diamondoids: selective electronic band-gap tuning

Diamondoids are nanoscale diamond-like cage structures with hydrogen terminations, which can occur in various sizes and with a diverse type of modifications. In this work, we focus on the structural alterations and the effect of doping and functionalization on the electronic properties of diamondoid... Full description

Contained in: Nanotechnology Vol. 26, No. 3 (2015), p. 035701/1-9
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Links: Additional Link (dx.doi.org)
ISSN: 1361-6528
Additional Keywords: AMIN
ATOMGRUPPE
BOR
ELEKTRONISCHES-BAND
FUNKTIONALISIERUNG
PHOSPHOR
SAUERSTOFF
STICKSTOFF
THIOALKOHOLE
WASSERSTOFF
DOI: 10.1088/0957-4484/26/3/035701
Notes: Copyright: Metadaten: TEMA, Copyright WTI-Frankfurt eG
Copyright: (C) Alle Rechte beim Herausgeber
Physical Description: 9 Seiten, 38 Quellen
ID (e.g. DOI, URN): 10.1088/0957-4484/26/3/035701
PPN (Catalogue-ID): WTI056207425
Note: WTI TEMA DB
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520 |a Diamondoids are nanoscale diamond-like cage structures with hydrogen terminations, which can occur in various sizes and with a diverse type of modifications. In this work, we focus on the structural alterations and the effect of doping and functionalization on the electronic properties of diamondoids, from the smallest adamantane to heptamantane. The results are based on quantum mechanical calculations. We perform a self-consistent study, starting with doping the smallest diamondoid, adamantane. Boron, nitrogen, silicon, oxygen, and phosphorus are chosen as dopants at sites which have been previously optimized and are also consistent with the literature. At a next step, an amine- and a thiol- group are separately used to functionalize the adamantane molecule. We mainly focus on a double functionalization of diamondoids up to heptamantane using both these atomic groups. The effect of isomeration in the case of tetramantane is also studied. We discuss the higher efficiency of a double-functionalization compared to doping or a single-functionalization of diamondoids in tuning the electronic properties, such as the electronic band-gap, of modified small diamondoids in view of their novel nanotechnological applications. [Copyright IOP Institute of Physics Publishing. Reproduced with permission.] 
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