基于第一性原理研究CO在C_(21)Si上的吸附  

Study of CO adsorption on C_(21)Si based on first-principles

作　　者：张玲 尹成斌 杨蕾 雷声 马贝贝 赵德永 王远[2] ZHANG Ling;YIN Cheng-Bin;YANG Lei;LEI Sheng;MA Bei-Bei;ZHAO De-Yong;WANG Yuan(R&D Center of China Tobacco Yunnan Industrial Co.,Ltd,Kunming 650231,China;College of Mechanical and Transportation Engineering,Southwest Forestry University,Kunming 650224,China)

机构地区：[1]云南中烟工业有限责任公司技术中心,昆明650231 [2]西南林业大学机械与交通学院,昆明650224

出　　处：《原子与分子物理学报》2025年第5期22-26,共5页Journal of Atomic and Molecular Physics

基　　金：云南中烟工业有限责任公司重点科技项目(2023CP04)。

摘　　要：通过密度泛函理论(DFT)计算研究了单个CO分子分别在C_(21)Si上的吸附.由于结构中含有21个C原子以及引入一个Si原子,命名为(C_(21)Si).计算了体系中最稳定的几何结构、吸附能、吸附高度和态密度,研究了吸附的CO分子与基底之间的相互作用.研究发现,当CO放置在C_(21)Si上吸附时,C原子靠近吸附优于O原子靠近时的吸附,吸附能分别为-0.86 eV和-0.36 eV,当O原子靠近吸时二者之间的吸附反应较弱,为物理吸附.C原子靠近时的吸附高度小,吸附反应更强,为化学吸附.根据态密度轨道之间的杂化程度,说明二者之间存在吸附反应,相较于O原子靠近吸附,基底对C原子靠近时的吸附能力更强,敏感度更高.In this paper,we investigated the adsorption of individual CO molecules on C_(21)Si through density functional theory(DFT)calculations.The C_(21)Si structure,comprising 21 carbon atoms and one introduced silicon atom,was analyzed for its most stable geometric configuration,adsorption energy,adsorption height,and density of states.Our exploration focused on examining the interplay between the adsorbed CO molecules and the substrate.Our findings revealed that upon CO adsorption on C_(21)Si,there’s a preference for C atom proximity over O atom proximity,evidenced by adsorption energies of-0.86 eV and-0.36 eV,respectively.When O atoms are in proximity,the adsorption reaction is weaker,indicating a primarily physical adsorption mechanism.Conversely,the smaller adsorption height with C atom proximity signifies a stronger chemical adsorption reaction.The hybridization between the states density orbitals corroborates the existence of an adsorption reaction between the entities.Notably,compared to adsorption with O atoms nearby,the substrate exhibits heightened adsorption capability and enhanced sensitivity when C atoms are in proximity.

关 键 词：C_(21)Si 第一性原理 CO 吸附 

分 类 号：TB34[一般工业技术—材料科学与工程]