Electronic properties of B12N12 fullerene-like nanoclusters functionalized with Schiff bases: a DFT study

被引：3
|
作者：
Rahimi, Rezvan [1 ,2 ]
Solimannejad, Mohammad [1 ,2 ]
机构：
[1] Arak Univ, Fac Sci, Dept Chem, Arak 3815688349, Iran
[2] Arak Univ, Inst Nanosci & Nanotechnol, Arak 3815688349, Iran
来源：
STRUCTURAL CHEMISTRY | 2019年 / 30卷 / 03期
关键词：
Schiff base; Functionalization; B12N12; nanocage; TDOS; DFT; CARBON NANOTUBES; ORGANIC FUNCTIONALIZATION; ACTIVATED CARBON; COMPLEXES; ADSORPTION; CATALYSTS; SIDEWALL; REMOVAL; DONOR;
D O I：
10.1007/s11224-018-1246-6
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
In the present study, electronic properties of B12N12 nanocage functionalized with Schiff bases are studied by means of density functional theory (DFT) calculations at wB97XD/6-31+G(d,p) computational level. Adsorption of Schiff bases on the surface of B12N12 nanocage leads to one local minimum with the adsorption energy in the range of -63.61 and -157.37kJ/mol. Effect of substitution of Schiff bases with electron-donating and electron-withdrawing groups on the adsorption energy, electronic properties, and thermodynamic parameters of studied complexes has been reported. In general, adsorption of H2C=N-C6H4-R Schiff bases on B12N12 nanocage is stronger than adsorption of R2C=N-C6H5 moieties. The result of present study may be used for surface modification of B12N12 nanocage based on interaction with Schiff bases.
引用
收藏
页码：979 / 987
页数：9
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