C60富勒烯及其非经典衍生物:C58,C59和C62的第一性原理计算

利用密度泛涵理论对具有四元环、五元环、六元环、七元环、八元环和九元环等的C60富勒烯及其非经典衍生物:C62,C60,C59和C58共8个笼状分子进行了结构优化和电子结构计算,得到平衡构型下的结合能、HOMO-LUMO能隙、电离能、电子亲和能.对具有缺陷环的富勒烯,还研究了H2分子的贯穿行为,讨论了贯穿势垒与缺陷环尺寸的关系.     

Study on wettabilities and platelet adhesion behavior of C:H and C:N:H films prepared by DC-MFCVA

The C:H and C:N:H films were prepared by direct current magnetic filtered cathodic vacuum arc deposition (DC-MFCVA) at room temperature (RT). Raman spectra were used to analyze structure of films. The surface energy and interfacial tension of the films were calculated by contact angle measure using four common liquids. Platelet adhesion experiment in vitro was done to characterize anticoagulant property of the synthesized films from an aspect. The results showed that the doping of N and H element could decrease interfacial tension of DLC films. The synthesized DLC have good anticoagulant property and may be considered as candidate anticoagulant biomaterials.