摘要
用密度泛函方法采用GGA／PW91基组对具有D6h对称性的C36及其衍生物Mo@C36进行结构优化和性能计算,研究Mo@C36稳定构型、存在的可能性及稳定性,以及Mo掺杂对C36结构及性能的影响．结果表明,Mo位于C36主轴上偏离中心约0．1 nm时,M0@C36能量最低,结构最稳定;Mo掺杂引起笼的局部畸变,但Mo@C36仍保持完整笼型结构,其稳定性比C36有所提高．Mo原子嵌入C36使其禁带宽度增大,导电性及化学反应活性降低;费米能级下降,但仍处于禁带之间,二者均属半导体性质的材料．C36结构及性能的变化与Mo所处的位置及Mo与C36笼之间的电子迁移有关．
Geometries of C36 （D6h symmetry） and Mo@C36 were optimized at GGA/PW91 level using DFT approach. Structure, stability and existence of Mo@C36 were discussed; influence of the dope on structure and properties were studied. Results indicate that the energy of Mo@C36 is lowest and Mo@C36 is most stable when Mo is located on Z-axis, off the center about 0.1 nm. Though the dope causes local deformation , Mo@C36 keeps complete cage structure. Mo@C36 are more stable than C36 and it has possibility of existence. Band gap is widened and conductivity and chemical reactivity is reduced. Both C36 and Mo@C36 can be semi-conductor material. The change of structure and properties of C36 are related to location of Mo and electron transfer between dopant and cage, respectively.
出处
《材料研究学报》
EI
CAS
CSCD
北大核心
2006年第4期431-434,共4页
Chinese Journal of Materials Research
基金
国家自然科学基金20471041
国家自然科学基金重大研究计划90306014资助项目
973课题(2004CB217808)~~
