مشخصات پژوهش

عنوان	A DFT study on the adsorption of O2, N2, CO and CH4 on Single Wall Aluminium Phosphide nanotubes
نوع پژوهش	مقاله ارائه شده کنفرانسی
کلیدواژه‌ها	Density Functional Theory, Electronic structure, Aluminum Phosphide Nanotubes, Gas adsorption.
چکیده	Aluminium phosphide nanotubes (AlPNTs) are new groups of inorganic nanotubes that have been synthesized empirically. Previous studies have shown that, AlPNTs are semiconductive materials with a band gap of 2.1-3.73 ev and the band gap increases with the tube diameter. While several theoretical studies have been done on AlPNTs, the process of gas adsorption on these kinds of nanotubes has not been investigated. It is known that the conductivity of SWNTs can change due to the gas adsorption process. Therefore, the band gap information may be used as a basis for application of SWNTs as gas sensor. In this research, adsorption of O2, N2, CO and CH4, on the interior and exterior surface of zigzag and armchair AlPNTs was studied by using ab initio calculations.
پژوهشگران	حامد پور صادق لیمویی (نفر دوم)، خالد عزیزی (نفر اول)