Title :
Study on physical adsorption performance of methane molecule on the circular pore surface of Si (110)
Author :
Zhengxin Yan ; An Gong ; Yuxian Tian ; Dongzhi Yan ; Qian Chen ; Qian Liao
Author_Institution :
Coll. of Sci., Xi´an Univ. of Sci. & Technol., Xi´an, China
Abstract :
The physical adsorption performance of methane molecule on the circular pore surface of Si (110) is investigated using the density functional theory based on first principle calculation. The adsorption energy and density of states of system is calculated during methane absorbing on three different adsorption positions. By analyzing the change of the model band structure and density of states before and after adsorption, the adsorption characteristics corresponding to three adsorption positions are achieved. The results show that methane is located on the top position of circular pore surface of Si (110) is the most stable adsorption position. When CH4 adsorbed on this site, the electron peak shift of the absorbing system which moves to the direction of lower energy and adsorption energy is -17.5eV. The obtained data and conclusion in this paper will be applied in the fields of the sensitive to methane of silicon surface and gas sensor technology.
Keywords :
ab initio calculations; adsorption; band structure; density functional theory; electronic density of states; elemental semiconductors; organic compounds; silicon; surface chemistry; CH4; Si; Si (110) surface; adsorption energy; band structure; circular pore surface; density functional theory; density-of-states; electron peak shift; first principle calculation; methane molecule; physical adsorption; Adsorption; Nonhomogeneous media; Silicon; DFT; Methane molecule; Physical adsorption; circular pore surface of Si (110);
Conference_Titel :
Electronics, Computer and Applications, 2014 IEEE Workshop on
Conference_Location :
Ottawa, ON
DOI :
10.1109/IWECA.2014.6845601
