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Query: EC:6.2.1.1 (
ACS
)
78,556
document(s) hit in 31,850,051 MEDLINE articles (0.00 seconds)
Reliable prediction of the properties of nanosystems with radical nature has been tremendously challenging for common computational approaches. Aiming to overcome this, we employ thermally-assisted-occupation density functional theory (TAO-DFT) to investigate various electronic properties (e.g., singlet-triplet energy gaps, vertical ionization potentials, vertical electron affinities, fundamental gaps, symmetrized von Neumann entropy, active orbital occupation numbers, and visualization of active orbitals) associated with a series of triangle-shaped graphene nanoflakes with
n
fused benzene rings at each side (denoted as
n
-triangulenes), which can be extended from triangulene. According to our
TAO
-DFT results, the ground states of
n
-triangulenes are singlets for all the values of
n
studied (
n
= 3, 5, 7, 9, ..., and 21). Moreover, the larger the values of
n
, the more significant the polyradical nature of
n
-triangulenes. There are approximately (
n
- 1) unpaired electrons for the ground state of
n
-triangulene. The increasing polyradical nature of the larger
n
-triangulenes should be closely related to the fact that the active orbitals tend to be mainly concentrated at the periphery of
n
-triangulenes, apparently increasing with the molecular size.
ACS
Omega 2019 Sep 03
PMID:Electronic Properties of Triangle-Shaped Graphene Nanoflakes from TAO-DFT. 3150 42
