(1. 内蒙古科技大学 矿业与煤炭学院，包头 014010；
2. 矿物加工科学与技术国家重点实验室，北京 100160；
3. 内蒙古自治区矿业工程重点实验室，包头 014010；
4. 中南大学 资源与生物工程学院，长沙 410083)
摘 要: 通过密度泛函理论(DFT)从原子层面计算研究了独居石的表面性质、电子结构性质和辛基羟肟酸(OHA)在其(100)面的吸附机理。结果表明：独居石的(100)面在破碎和研磨中易于解理并稳定存在，其禁带宽度为3.87 eV，属非导电性矿物；Ce原子为电子供体，O原子为电子受体，P—O键的共价性较强，Ce—O键的离子性较强；OHA可取代水分子在独居石(100)面上以单核双配位构型形成五元环的稳定吸附；吸附后O与Ce原子间生成了化学键，此化学键的生成主要源于O原子的2p轨道电子以及Ce原子的6s、5d轨道电子的贡献。
关键字: 独居石；电子结构；辛基羟肟酸；吸附；密度泛函理论
（1. School of Mining and Coal Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, China;
2. State Key Laboratory of Mineral Processing, Beijing 100160, China;
3. Inner Mongolia Key Laboratory of Mining Engineering, Baotou 014010, China;
4. School of Minerals Processing and Bioengineering, Central South University, Changsha 410083, China）
Abstract:The surface and electronic structure properties of monazite and the adsorption mechanism of octyl hydroxamic acid (OHA) on the (100) plane of monazite were studied by density functional theory (DFT) calculations from the atomic level. The results show that the (100) plane of monazite is easy to cleave and exist stably during crushing and grinding. The band gap of monazite is 3.87 eV, which is a non-conductive mineral. Ce atom is an electron donor, O atom is an electron acceptor, P—O bond exhibits strong covalent properties, and Ce—O bond exhibits strong ionic properties. OHA can replace water molecules to form a stable five-membered ring adsorption on the (100) plane of monazite via bidentate configuration. A chemical bond is formed between O and Ce atoms after adsorption. Its formation is mainly due to the contribution of 2p orbital electrons of O atom and 6s, 5d orbital electrons of Ce atom.
Key words: monazite; electronic structure; OHA; adsorption; DFT
