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Insights into structural and electronic properties of (LiH)n (n=5-25) clusters: Density functional calculations

文献类型：期刊论文

作者Soomro, Irfan Ali1; Lakhan, Muhammad Nazim3; Hussain, Altaf3,4; Hanan, Abdul2; Bibi, Faiza5; Ahmed, Mukhtiar6; Huang, Shiping
刊名MATERIALS CHEMISTRY AND PHYSICS
出版日期2023-02-01
卷号295页码:8
关键词DFT Structural properties Electronic properties Metallic hydrides LiH cluster
ISSN号0254-0584
DOI10.1016/j.matchemphys.2022.127189
英文摘要First principles calculations have been performed to analyze the structural and electronic properties of (LiH)n clusters by combining an artificial bee colony algorithm within the framework of Density Functional Theory (DFT). The structural analysis shows that with an increase in cluster size, the structural shape tends to become more amorphous in which the lithium (Li) atom occupies the central position, surrounded by hydrogen (H) atoms at the vertex sites. The bond length between Li and H was found to be 1.77-2.01 angstrom, which is in good agreement with the previous study. Through stability analysis, the calculated formation energy of LiH clusters increase from n = 5 through n = 25. The projected density of states was calculated and analyzed to get deeper insight of the electronic structure. The charge density distribution and results of density derived electrostatic and chemical (DDEC6) analysis revealed ionic bonding characteristics between Li and H atoms, and charge density difference analysis concludes electron transfers from Li to H atoms.
WOS关键词HYDROGEN-STORAGE ; LITHIUM ; HYDRIDES ; ENERGY
资助项目National Natural Science Foundation of China ; [21776004]
WOS研究方向Materials Science
语种英语
WOS记录号WOS:000899392200002
出版者ELSEVIER SCIENCE SA
资助机构National Natural Science Foundation of China
源URL[http://ir.ipe.ac.cn/handle/122111/56228]  
专题中国科学院过程工程研究所
通讯作者Soomro, Irfan Ali
作者单位1.Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing, Peoples R China
2.Beijing Univ Chem Technol, Inst Computat Chem, Coll Chem, State Key Lab Chem Resource Engn, Beijing, Peoples R China
3.Harbin Engn Univ, Coll Mat Sci & Chem Engn, Key Lab Superlight Mat & Surface Technol, Minist Educ, Harbin, Peoples R China
4.Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Electroanalyt Chem, Changchun, Peoples R China
5.Sunway Univ, Res Ctr Nanomat & Energy Technol, Sch Sci & Technol, Graphene & Adv 2D Mat Res Grp, Subang Jaya, Selangor, Malaysia
6.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing, Peoples R China
推荐引用方式
GB/T 7714		 Soomro, Irfan Ali,Lakhan, Muhammad Nazim,Hussain, Altaf,et al. Insights into structural and electronic properties of (LiH)n (n=5-25) clusters: Density functional calculations[J]. MATERIALS CHEMISTRY AND PHYSICS,2023,295:8.
APA Soomro, Irfan Ali.,Lakhan, Muhammad Nazim.,Hussain, Altaf.,Hanan, Abdul.,Bibi, Faiza.,...&Huang, Shiping.(2023).Insights into structural and electronic properties of (LiH)n (n=5-25) clusters: Density functional calculations.MATERIALS CHEMISTRY AND PHYSICS,295,8.
MLA Soomro, Irfan Ali,et al."Insights into structural and electronic properties of (LiH)n (n=5-25) clusters: Density functional calculations".MATERIALS CHEMISTRY AND PHYSICS 295(2023):8.

入库方式： OAI收割

来源：过程工程研究所

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