Electronic, Energetic, and Geometric Properties of Methylene-Functionalized C60

被引：15

作者：

Baei, Mohammad T. ^{[1
]}

Peyghan, Ali Ahmadi ^{[2
]}

Bagheri, Zargham ^{[3
]}

机构：

[1] Islamic Azad Univ, Azadshahr Branch, Dept Chem, Azadshahr, Golestan, Iran

[2] Islamic Azad Univ, Cent Tehran Branch, Young Researchers & Elite Club, Tehran, Iran

[3] Islamic Azad Univ, Islamshahr Branch, Dept Sci, Phys Grp, Tehran, Iran

来源：

JOURNAL OF CLUSTER SCIENCE | 2013年 / 24卷 / 03期

关键词：

Fullerene; DFT; C-60; Adsorption; DIELS-ALDER REACTIONS; EXOHEDRAL FUNCTIONALIZATION; FULLERENE; DICHLOROCARBENE; AL12N12; B12P12;

D O I：

10.1007/s10876-013-0563-6

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Chemical functionalization of C-60 fullerene with one to six carbene (CH2) molecule(s) has been investigated using density functional theory. We have found that the reaction is regioselective so that a CH2 molecule prefers to be adsorbed atop a C-C bond which is shared between two hexagonal rings of the C-60, releasing energy of -3.95 eV. Singly occupied molecular orbital (SOMO) of the CH2 interacts with LUMO of the C-60 via a [2 + 1] cycloaddition reaction. Energy of the reaction and work function of the system are decreased by increasing the number of adsorbed CH2 molecules. The HOMO/LUMO energy gap of C-60 is slightly changed and the electron emission from its surface is facilitated upon the functionalization.

引用

页码：669 / 678

页数：10

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