Structural and Electronic Properties of (HfH2)(n) (n=5-30) Clusters: Theoretical Investigation
Soomro, Irfan Ali1; Lv, Na1; Lakhan, Muhammad Nazim2; Shar, Altaf Hussain3; Ahmed, Mukhtiar4; Huang, Shiping1
Corresponding AuthorHuang, Shiping(
AbstractMetallic hydride clusters have greater importance due to its unique physicomechanical properties. For solid-state hydrogen storage, (HfH2)(n) clusters has been considered a promising candidate because of high hydrogen capacity, low cost and larger interacting affinity between atoms. The structural and electronic properties of (HfH2)(n), clusters are investigated by employing the density functional theory. From the DFT calculations, it is found that Hf atom occupies central position while H atoms tends to occupy at vertex spots. Through structural stability analysis, the calculated binding energy and second order energy difference of (HfH2)(n) clusters increases from (HfH2)(5) through (HfH2)(30). The charge density distribution and results of Bader analysis revealed ionic bonding character between Hf and H atoms and transfer of electrons is observed from Hf to H atoms. The orbital overlapping contribution of the interacting Hf and H atom is also performed.
KeywordDFT Structural properties Electronic properties Metallic hydrides HfH2 duster
Funding OrganizationNational Natural Science Foundation of China
Indexed BySCI
Funding ProjectNational Natural Science Foundation of China[21776004]
WOS Research AreaScience & Technology - Other Topics ; Physics
WOS SubjectNanoscience & Nanotechnology ; Physics, Condensed Matter
WOS IDWOS:000618051800003
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Document Type期刊论文
Corresponding AuthorHuang, Shiping
Affiliation1.Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China
2.Chinese Acad Sci, Inst Met Res, Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Peoples R China
3.Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Electroanalyt Chem, Changchun 130022, Jilin, Peoples R China
4.Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing 100190, Peoples R China
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Soomro, Irfan Ali,Lv, Na,Lakhan, Muhammad Nazim,et al. Structural and Electronic Properties of (HfH2)(n) (n=5-30) Clusters: Theoretical Investigation[J]. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES,2021,128:9.
APA Soomro, Irfan Ali,Lv, Na,Lakhan, Muhammad Nazim,Shar, Altaf Hussain,Ahmed, Mukhtiar,&Huang, Shiping.(2021).Structural and Electronic Properties of (HfH2)(n) (n=5-30) Clusters: Theoretical Investigation.PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES,128,9.
MLA Soomro, Irfan Ali,et al."Structural and Electronic Properties of (HfH2)(n) (n=5-30) Clusters: Theoretical Investigation".PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 128(2021):9.
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