Catalan Institute for Water Research (ICRA), H2O Building, Scientific and Technological Park of the University of Girona, Emili Grahit 101, E-17003 Girona, Spain.
Curr Med Chem. 2012;19(30):5219-25. doi: 10.2174/092986712803530548.
The distinctive characteristics of nanoparticles, resulting from properties that arise at the nano-scale, underlie their potential applications in the biomedical sector. However, the very same characteristics also result in widespread concerns about the potentially toxic effects of nanoparticles. Given the large number of nanoparticles that are being developed for possible biomedical use, there is a need to develop rapid screening methods based on in silico methods. This study illustrates the application of conceptual Density Functional Theory (DFT) to some carbon nanotubes (CNTs) optimized by means of static DFT calculations. The computational efforts are focused on the geometry of a family of packed narrow-diameter carbon nanotubes (CNTs) formed by units from four to twelve carbons evaluating the strength of the C-C bonds by means of Mayer Bond Orders (MBO). Thus, width and length are geometrical features that might be used to tune the electronic properties of the CNTs. At infinite length, partial semi-conductor characteristics are expected.
纳米粒子的独特特性源于纳米尺度上出现的性质，这为它们在生物医学领域的潜在应用奠定了基础。然而，正是这些相同的特性也导致了人们对纳米粒子潜在毒性的广泛关注。鉴于正在开发大量用于可能的生物医学用途的纳米粒子，因此需要开发基于计算方法的快速筛选方法。本研究说明了概念密度泛函理论（DFT）在通过静态 DFT 计算优化的一些碳纳米管（CNT）中的应用。计算工作集中在由四到十二个碳原子组成的一组堆积的窄直径碳纳米管（CNT）的几何形状上，通过 Mayer 键序（MBO）评估 C-C 键的强度。因此，宽度和长度是可能用于调整 CNT 电子特性的几何特征。在无限长度下，预计会出现部分半导体特性。
