Sm@C74: Computed Relative Isomeric Populations

Sm@C74: Computed Relative Isomeric Populations
复制标题

DOI：
10.1080/1536383x.2013.804813
复制
发表时间：
2014-01
期刊：
Fullerenes, Nanotubes and Carbon Nanostructures
影响因子：
--
通讯作者：
Z. Slanina;F. Uhlík;Shyi-Long Lee;L. Adamowicz;Lai Feng;Midori O. Ishitsuka;T. Tsuchiya;Xiang Zhao;S. Nagase
Z. Slanina;F. Uhlík;Shyi-Long Lee;L. Adamowicz;Lai Feng;Midori O. Ishitsuka;T. Tsuchiya;Xiang Zhao;S. Nagase
中科院分区：
其他
文献类型：
--
作者：
Z. Slanina;F. Uhlík;Shyi-Long Lee;L. Adamowicz;Lai Feng;Midori O. Ishitsuka;T. Tsuchiya;Xiang Zhao;S. Nagase

文献摘要

被引文献

相似文献

报道了Sm@C74的密度泛函理论(DFT)计算，即Sm在IPR(孤立五角形规则)C74笼子和两个五角形-五角形结笼74笼子中的封装。用密度泛函理论计算了它们的相对热力学产率，结果表明，在相应的温度下，以IPR为基础的Sm@C74内面体占优势，但也有可能分离出少量的异构体。
Density-functional theory (DFT) calculations are reported for Sm@C74, namely for Sm encapsulation in the IPR (isolated pentagon rule) C74 cage and in two C74 cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the DFT calculated terms and it is shown that the IPR-based Sm@C74 endohedral prevails at relevant temperatures in agreement with observation, however, isolation of a minor isomer could be possible.