Theoretical Study for the Preparation of Sub-Carbon Nano Tubes from the Cyclic Polymerization Reaction of Two Molecules from Corannulene, Coronene and Circulene Aromatic Compounds

被引：12

作者：

Obayes, Hasan R. ^{[1
]}

Al-Amiery, Ahmed A. ^{[1
,2
]}

Jaffar, Huda Dhia ^{[3
]}

Musa, Ahmed Y. ^{[4
]}

Kadhum, Abdul Amir Hassan ^{[2
]}

Mohamad, Abu Bakar ^{[2
]}

机构：

[1] Univ Technol UOT, Dept Appl Sci, Appl Chem Div, Baghdad 10066, Iraq

[2] Univ Kebangsaan Malaysia, Dept Chem & Proc Engn, Bangi 43000, Malaysia

[3] Univ Baghdad, Coll Educ, Baghdad 10071, Iraq

[4] Univ Western Ontario, Dept Chem, London, ON N6A 3K7, Canada

来源：

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE | 2013年 / 10卷 / 10期

关键词：

Corannulene; Coronene; Circulene; DFT; Dimarization; BASIS-SETS; STEINKOHLENTEER; HYDROCARBONS; FULLERENES; EXCHANGE;

D O I：

10.1166/jctn.2013.3230

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Corannulene, coronene and circulene are polycyclic aromatic hydrocarbons (PAHs) compounds were chosen in this research to study the preparation of carbon tubes with diameters smaller fraction of nano-meter theoretically may achievable using the density function theory (DFT). The results showed that the shapes of stable molecules are; corannulene molecule is bowl-shaped, coronene molecule is planar, circulene molecule has a unique saddle-shaped structure. Upon to molecular dimarization a tubes for two of the molecules selected resulting a sub-nanotubes formation. The results showed that the tubes prepared have high efficiency in the gap energy, making it potentially useful for solar cell applications.

引用

页码：2453 / 2457

页数：5