Abstract：
:Very recently, an unprecedented novel monometallic cluster of fullerenes entrapping a yttrium cyanide (YCN) cluster inside a popular C82 cage YCN@Cs(6)-C82 was synthesized and characterized. Inspired by this investigation, four non-IPR YCN@C1(17459)-C76, YCN@C2v(19138)-C76, YCN@C2(17646)-C76, and YCN@C1(17894)-C76 (1, 2, 3, and 4) containing a pair of adjacent pentagons are designed to explore the encapsulated molecular effect on their interaction energies and nonlinear optical properties. The interaction energy (E int) values of 1, 2, 3, and 4 are -481.35 (1), -477.91 (2), -482.04 (3), -482.69 (4) kcal mol(-1), respectively, which shows that the E int value of 4 is the largest. Furthermore, the electron-transfer is mainly from the YCN to C76 cage. When YCN is encapsulated into C76 cage, we can find that the α0 values of the four molecules are very close, ranging from 6.50 × 10(2) to 6.65 × 10(2) au. Significantly, the first hyperpolarizabilities are in relation to the encapsulated molecular: 1.63 × 10(3) (1) > 8.03 × 10(2) (2) > 7.76 × 10(2) (4) > 4.86 × 10(2) au (3), the results show that the βtot value of 1 is the largest. Besides this, the encapsulation of the YCN to C76 cage brings some distinctive changes in its UV-vis spectra along with its other electronic properties that might be used by the experimentalists to develop the potential nonlinear optical nanomaterials based on endohedral metallofullerenes.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Gao FW,Xu HL,Su ZMdoi
10.1007/s00894-016-3040-ysubject
Has Abstractpub_date
2016-08-01 00:00:00pages
174issue
8eissn
1610-2940issn
0948-5023pii
10.1007/s00894-016-3040-yjournal_volume
22pub_type
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