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Spin-Orbit Splittings and Low-Lying Electronic States of AuSi and AuGe: Anion Photoelectron Spectroscopy and ab Initio Calculations
Quoc Tri Tran1; Lu, Sheng-Jie2; Zhao, Li-Juan3,4; Xu, Xi-Ling2,5; Xu, Hong-Guang2,5; Van Tan Tran1; Li, Jun3,4; Zheng, Wei Jun2,5
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2018-04-05
ISSN1089-5639
DOI10.1021/acs.jpca.8b01366
Volume122Issue:13Pages:3374-3382
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordGOLD-DOPED GERMANIUM ; BASIS-SETS ; CLUSTERS ; DENSITY ; GE ; SILICIDES ; SPECTRA ; ABSORPTION ; TRANSITION ; STABILITY
AbstractWe measured the photoelectron spectra of diatomic AuSi- and AuGe- and conducted calculations on the structures and electronic properties of AuSi-/0 and AuGe-/0. The calculations at the CASSCF/CASPT2 level confirmed that experimentally observed spectra features of AuSi- and AuGe- can be attributed to the transitions from the 3 Sigma(-) anionic ground state to the (2)Pi ((2)Pi(1/2) and (2)Pi(3/2)), (4)Sigma(-), 3(2)Sigma(+), and 4(2)Sigma(+) electronic states of their neutral counterparts. The electron affinities (EAs) of AuSi- and AuGe are determined by the experiments to be 1.54 +/- 0.05 and 1.51 +/- 0.05 eV, respectively. The spin orbit splittings ((2)Pi(1/2)-(2)Pi(3/2)) of AuSi- and AuGe measured in this work are in agreement with the literature values. The energy difference between the (4)Sigma(-) (A) and (2)Pi(1/2) states of AuSi obtained in this work is in reasonable agreement with the literature value, while that of AuGe obtained in this work by anion photoelectron spectroscopy is slightly larger than the literature value by neutral emission spectroscopy. The term energies of the 3(2)Sigma(+) (B) and 4(2)Sigma(+) (C) states of AuSi and AuGe were also determined based on the photoelectron spectra. Because of the different bond lengths between the anionic and neutral states, the electronic state terms energies of AuSi and AuGe estimated from the anion photoelectron spectra might be slightly different from those obtained from the neutral emission spectra.
Language英语
WOS IDWOS:000429625900005
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/169097
Collection中国科学院大连化学物理研究所
Corresponding AuthorVan Tan Tran; Li, Jun; Zheng, Wei Jun
Affiliation1.Dong Thap Univ, Theoret & Phys Chem Div, 783 Pham Huu Lau,Ward 6, Cao Lanh City, Dong Thap, Vietnam
2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, BNLMS, Beijing 100190, Peoples R China
3.Tsinghua Univ, Minist Educ, Dept Chem, Beijing 100084, Peoples R China
4.Tsinghua Univ, Minist Educ, Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China
5.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Quoc Tri Tran,Lu, Sheng-Jie,Zhao, Li-Juan,et al. Spin-Orbit Splittings and Low-Lying Electronic States of AuSi and AuGe: Anion Photoelectron Spectroscopy and ab Initio Calculations[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2018,122(13):3374-3382.
APA Quoc Tri Tran.,Lu, Sheng-Jie.,Zhao, Li-Juan.,Xu, Xi-Ling.,Xu, Hong-Guang.,...&Zheng, Wei Jun.(2018).Spin-Orbit Splittings and Low-Lying Electronic States of AuSi and AuGe: Anion Photoelectron Spectroscopy and ab Initio Calculations.JOURNAL OF PHYSICAL CHEMISTRY A,122(13),3374-3382.
MLA Quoc Tri Tran,et al."Spin-Orbit Splittings and Low-Lying Electronic States of AuSi and AuGe: Anion Photoelectron Spectroscopy and ab Initio Calculations".JOURNAL OF PHYSICAL CHEMISTRY A 122.13(2018):3374-3382.
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