内蒙古民族大学学报（自然科学版）2025，Vol.40Issue(5)：86-90,5.DOI:10.14045/j.cnki.15-1220.2025.05.012
碱金属原子吸附二碲化钨的第一性原理研究
First-Principles Study on the Adsorption of Tungsten Ditelluride by Alkali Metal Atom
摘要
Abstract
The First-principles calculation method based on density functional theory is used to study the dif-ferential charge density,band structure and partial density of states of the alkali metal atom adsorbed tungsten tellu-ride material are calculated.The results show that after alkali metal atom adsorption,the energy band of tungsten ditelluride still maintains the conductor characteristics.Compared with the intrinsic tungsten ditelluride,the conduc-tivity of the material is enhanced.Li-2s,Na-3s and K-4s have a certain contribution to the Fermi level and conduc-tion band.Na-2p,K-3p and K-3s have a greater contribution to the valence band and have a certain localization.There are hybridization and electron public motion effects between alkali metal atoms and surrounding W atoms,and the charge density between W-Li,W-Na,W-K bonds and Te-Li,Te-Na,Te-K bonds shows a significant in-creasing trend,indicating that the bonding effect between them is very significant.关键词
二碲化钨/碱金属原子/吸附/第一性原理Key words
tungsten telluride/alkali metal atom/adsorb/First principles分类
数理科学引用本文复制引用
姜福仕,赵渊臻,王伟华..碱金属原子吸附二碲化钨的第一性原理研究[J].内蒙古民族大学学报（自然科学版）,2025,40(5):86-90,5.基金项目
内蒙古自治区直属高校基本科研业务费项目(GXKY22250,GXKY25Z011) （GXKY22250,GXKY25Z011）
内蒙古民族大学博士科研启动基金项目(BS683) （BS683）
内蒙古民族大学科学研究项目(NMDYB20040) （NMDYB20040）
