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Spin-Orbit Splittings and Low-Lying Electronic States of AuSi and AuGe: Anion Photoelectron Spectroscopy and ab Initio Calculations

文献类型：期刊论文

作者Van Tan Tran2; Xu, Xi-Ling3,5; Li, Jun1,4; Quoc Tri Tran2; Zheng, Wei Jun3,5; Lu, Sheng-Jie3; Xu, Hong-Guang3,5; Zhao, Li-Juan1,4
刊名JOURNAL OF PHYSICAL CHEMISTRY A
出版日期2018-04-05
卷号122期号:13页码:3374-3382
ISSN号1089-5639
DOI10.1021/acs.jpca.8b01366
文献子类Article
英文摘要We 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.
WOS关键词GOLD-DOPED GERMANIUM ; BASIS-SETS ; CLUSTERS ; DENSITY ; GE ; SILICIDES ; SPECTRA ; ABSORPTION ; TRANSITION ; STABILITY
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000429625900005
出版者AMER CHEMICAL SOC
源URL[http://cas-ir.dicp.ac.cn/handle/321008/169096]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者Van Tan Tran; Li, Jun; Zheng, Wei Jun
作者单位1.Tsinghua Univ, Minist Educ, Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China
2.Dong Thap Univ, Theoret & Phys Chem Div, 783 Pham Huu Lau,Ward 6, Cao Lanh City, Dong Thap, Vietnam
3.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, BNLMS, Beijing 100190, Peoples R China
4.Tsinghua Univ, Minist Educ, Dept Chem, Beijing 100084, Peoples R China
5.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式
GB/T 7714		 Van Tan Tran,Xu, Xi-Ling,Li, Jun,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 Van Tan Tran.,Xu, Xi-Ling.,Li, Jun.,Quoc Tri Tran.,Zheng, Wei Jun.,...&Zhao, Li-Juan.(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 Van Tan 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.

入库方式： OAI收割

来源：大连化学物理研究所

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