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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Comparison of BN and AlN Substitution on the Structure and Electronic and Chemical Properties of C_(60) Fullerene
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Comparison of BN and AlN Substitution on the Structure and Electronic and Chemical Properties of C_(60) Fullerene

机译：BN和AlN取代对C_（60）富勒烯的结构和电子化学性质的比较

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摘要

A comparative study on BN and AlN substitution patterns in C_(60) fullerene and the chemical and electronic properties of these substitutionally doped heterofullerenes has been carried out using semiempirical (MNDO and PM3) and density functional (B3LYP) theories. Several basis sets, namely, 3-21G, 3-21G~*, and 6-31G~*, are used. Specific systems considered here are C_(60-2x)(BN/AlN)_x where x varies from 1 to 3. Both similarities and dissimilarities have been noticed in the substitution patterns between BN- and AlN-fullerenes. Some of the rules already established in BN substitution patterns are followed by its AlN counterpart. For example, like BN, AlN units prefer to stay together. However, the prominent "hexagon filling rule" of BN-fullerenes is disobeyed by AlN. Its larger atomic size and the weak nature of the Al-N and Al-C π-interaction may be the reason for such discrepancies. AlN substitution causes much more distortion of total electron density of C_(60) than its BN counterpart, making the fullerene easier to oxidize and reduce. The HOMO-LUMO gap (band gap) strongly depends on the number of substituent units, and the changes are minimal for the BN system in comparison to its compeer. Finally, the possibility of dimer formation of BN- and AlN-fullerenes has been studied.
机译：利用半经验理论（MNDO和PM3）和密度泛函理论（B3LYP），对C_（60）富勒烯中BN和AlN取代模式以及这些取代掺杂的杂富勒烯的化学和电子性质进行了比较研究。使用了几个基本集，即3-21G，3-21G〜*和6-31G〜*。这里考虑的特定系统是C_（60-2x）（BN / AlN）_x，其中x在1到3之间变化。在BN-和AlN-富勒烯之间的取代模式中已经注意到了相似点和相异点。在BN替换模式中已经建立的一些规则是其AlN对应规则。例如，像国民阵线一样，国民阵线部队更喜欢呆在一起。然而，AlN违反了BN-富勒烯的著名“六边形填充规则”。其较大的原子尺寸以及Al-N和Al-Cπ相互作用的弱性质可能是造成这种差异的原因。 AlN取代引起的C_（60）总电子密度畸变比其BN对应物大得多，从而使富勒烯更易于氧化和还原。 HOMO-LUMO间隙（带隙）在很大程度上取决于取代基单元的数量，与BN系统相比，BN系统的变化很小。最后，研究了BN-和AlN-富勒烯形成二聚体的可能性。

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