Structural and Electronic Properties of (HfH2)(n) (n=5-30) Clusters: Theoretical Investigation

doi:10.1016/j.physe.2021.114634

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	Structural and Electronic Properties of (HfH2)(n) (n=5-30) Clusters: Theoretical Investigation
	Soomro, Irfan Ali 2; Lv, Na 2; Lakhan, Muhammad Nazim 3; Shar, Altaf Hussain 1; Ahmed, Mukhtiar 4; Huang, Shiping 2
刊名	PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
	2021-04-01
卷号	128 页码:9
关键词	DFT Structural properties Electronic properties Metallic hydrides HfH2 duster
ISSN号	1386-9477
DOI	10.1016/j.physe.2021.114634
通讯作者	Huang, Shiping(huangsp@mail.buct.edu.cn)
英文摘要	Metallic 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.
资助项目	National Natural Science Foundation of China[21776004]
WOS研究方向	Science & Technology - Other Topics ; Physics
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000618051800003
资助机构	National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/160847]
专题	金属研究所_中国科学院金属研究所
通讯作者	Huang, Shiping
作者单位	1.Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Electroanalyt Chem, Changchun 130022, Jilin, Peoples R China 2.Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Peoples R China 4.Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	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.