摘要
We theoretically show that H atoms can be chemically adsorbed onto the surface of the Si-C heterofullerene- based nanotubes. The adsorbing energy of the H atom on Si-C heterofullerene-based nanotubes is in the range of 4.28-5.66 eV without any barrier for the H atom to approach to the Si-C heterofullerene-based nanotubes. The band-gap of Si-C heterofullerene-based nanotubes can be dramatically modified by introducing dopant states, i.e., there is a transition from semiconductor to conductor of the Si-C heterofullerene-based nanotubes induced by the adsorption of the H atom. These results actually open a way to tune electronic properties of heterofullerene-based nanotubes and thus may propose an efficient pathway for band structure engineering.
We theoretically show that H atoms can be chemically adsorbed onto the surface of the Si-C heterofullerene- based nanotubes. The adsorbing energy of the H atom on Si-C heterofullerene-based nanotubes is in the range of 4.28-5.66 eV without any barrier for the H atom to approach to the Si-C heterofullerene-based nanotubes. The band-gap of Si-C heterofullerene-based nanotubes can be dramatically modified by introducing dopant states, i.e., there is a transition from semiconductor to conductor of the Si-C heterofullerene-based nanotubes induced by the adsorption of the H atom. These results actually open a way to tune electronic properties of heterofullerene-based nanotubes and thus may propose an efficient pathway for band structure engineering.
基金
Supported by the National Natural Science Foundation of China under Grant Nos 50525206 and U0734004, and the Ministry of Education （106126）, the Postdoctoral Science Foundation of China under Grant No 20090450903, and Shanghai Supercomputer Center.
