|
|
|
|
|
|
Theoretical Study of Structures, Stabilities, and Infrared Spectra of the Alkali-Metal (Li2F)nM (M=Li, Na, K; n=1, 2) Clusters |
LI Xiao-jun, HE Xian-li, SONG Rui-juan |
The Key Laboratory for Surface Engineering and Remanufacturing in Shaanxi Province, School of Chemical Engineering, Xi’an University, Xi’an 710065, China |
|
|
Abstract Using the density functional theory (DFT), the geometrical structures of the (Li2F)nM (M=Li, Na, K; n=1, 2) clusters were optimized at the B3LYP/6-311+G* level of theory, and all of ground-state structures were determined, while their chemical stabilities, electronic properties and infrared spectra were systematically discussed. The calculated results showed that the (Li2F)M (M=Li, Na, K) clusters had the same double-triangular geometries, whereas the structures of (Li2F)2M were distinctly different. It was also found that the (Li2F)Li and (Li2F)2Na clusters were strongly stable due to the large binding energy and HOMO-LUMO energy gap. The high chemical stability can be explained by the strong sp hybridization to form the σ bonds (e. g., HOMO, LUMO). Meanwhile, it was predicted that the (Li2F)2K cluster could be considered as novel superalkali compound because of its low ionization potential (4.23 eV). In addition, we simulated the infrared spectra of these (Li2F)nM clusters, and assigned the main vibrational peaks for further experimental references.
|
Received: 2017-08-18
Accepted: 2018-01-26
|
|
|
[1] Ostroverkhova O, Moerner W E. Chem. Rev., 2004, 104(7): 3267.
[2] Wang S J, Li Y, Wang Y F, et al. Phys. Chem. Chem. Phys., 2013, 15(31): 12903.
[3] Ma F, Zhou Z J, Liu Y T. ChemPhysChem, 2012, 13(5): 1307.
[4] Li X J, Li S N, Ren H J, et al. Nanomaterials, 2017, 7(7):184.
[5] Gutsev G L, Boldyrev A I. Chem. Phys. Lett., 1982, 92: 262.
[6] Hou N, Wu D, Li Y, et al. J. Am. Chem. Soc., 2014, 136(7):2921.
[7] Sun W M, Fan L T, Li Y, et al. Inorg. Chem., 2014, 53(12), 6170.
[8] Anusiewicz I. Aust. J. Chem., 2010, 63: 1573.
[9] Srivastava A K, Misra N. J. Mol. Model., 2015, 21: 305.
[10] Li X J, Han Q, Yang X H, et al. Chem. Phys. Lett., 2016, 659: 93.
[11] Frisch M J, Trucks G W, Schlegel H B, et al. Gaussian, Inc., Wallingford CT, 2009.
[12] Becke A D. J. Chem. Phys.,1993, 98(7): 5648.
[13] Liu S S, Wan S B, Chen M D, et al. J. Raman Spectrosc.,2008, 39(9): 1170.
[14] Li, X J. Spectrochimica Acta Part A, 2017, 185: 149.
[15] LI Xiao-ming, ZHANG Lai-bin, ZHOU Liu-zhu, et al(李晓明, 张来斌, 周留柱, 等). Spectroscopy and Spectral Analysis(光谱学与光谱分析), 2014, 34(7): 1805. |
[1] |
CHENG Jia-wei1, 2,LIU Xin-xing1, 2*,ZHANG Juan1, 2. Application of Infrared Spectroscopy in Exploration of Mineral Deposits: A Review[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 15-21. |
[2] |
LI Jie, ZHOU Qu*, JIA Lu-fen, CUI Xiao-sen. Comparative Study on Detection Methods of Furfural in Transformer Oil Based on IR and Raman Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 125-133. |
[3] |
YANG Cheng-en1, 2, LI Meng3, LU Qiu-yu2, WANG Jin-ling4, LI Yu-ting2*, SU Ling1*. Fast Prediction of Flavone and Polysaccharide Contents in
Aronia Melanocarpa by FTIR and ELM[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 62-68. |
[4] |
GAO Feng1, 2, XING Ya-ge3, 4, LUO Hua-ping1, 2, ZHANG Yuan-hua3, 4, GUO Ling3, 4*. Nondestructive Identification of Apricot Varieties Based on Visible/Near Infrared Spectroscopy and Chemometrics Methods[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 44-51. |
[5] |
LIU Jia, ZHENG Ya-long, WANG Cheng-bo, YIN Zuo-wei*, PAN Shao-kui. Spectra Characterization of Diaspore-Sapphire From Hotan, Xinjiang[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 176-180. |
[6] |
BAO Hao1, 2,ZHANG Yan1, 2*. Research on Spectral Feature Band Selection Model Based on Improved Harris Hawk Optimization Algorithm[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 148-157. |
[7] |
GUO Ya-fei1, CAO Qiang1, YE Lei-lei1, ZHANG Cheng-yuan1, KOU Ren-bo1, WANG Jun-mei1, GUO Mei1, 2*. Double Index Sequence Analysis of FTIR and Anti-Inflammatory Spectrum Effect Relationship of Rheum Tanguticum[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 188-196. |
[8] |
WANG Cai-ling1,ZHANG Jing1,WANG Hong-wei2*, SONG Xiao-nan1, JI Tong3. A Hyperspectral Image Classification Model Based on Band Clustering and Multi-Scale Structure Feature Fusion[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 258-265. |
[9] |
BAI Xue-bing1, 2, SONG Chang-ze1, ZHANG Qian-wei1, DAI Bin-xiu1, JIN Guo-jie1, 2, LIU Wen-zheng1, TAO Yong-sheng1, 2*. Rapid and Nndestructive Dagnosis Mthod for Posphate Dficiency in “Cabernet Sauvignon” Gape Laves by Vis/NIR Sectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3719-3725. |
[10] |
WANG Qi-biao1, HE Yu-kai1, LUO Yu-shi1, WANG Shu-jun1, XIE Bo2, DENG Chao2*, LIU Yong3, TUO Xian-guo3. Study on Analysis Method of Distiller's Grains Acidity Based on
Convolutional Neural Network and Near Infrared Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3726-3731. |
[11] |
DANG Rui, GAO Zi-ang, ZHANG Tong, WANG Jia-xing. Lighting Damage Model of Silk Cultural Relics in Museum Collections Based on Infrared Spectrum[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3930-3936. |
[12] |
SUN Wei-ji1, LIU Lang1, 2*, HOU Dong-zhuang3, QIU Hua-fu1, 2, TU Bing-bing4, XIN Jie1. Experimental Study on Physicochemical Properties and Hydration Activity of Modified Magnesium Slag[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3877-3884. |
[13] |
TIAN Fu-chao1, CHEN Lei2*, PEI Huan2, BAI Jie-qi1, ZENG Wen2. Study of Factors Influencing the Length of Argon Plasma Jets at
Atmospheric Pressure With Needle Ring Electrodes[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3682-3689. |
[14] |
WANG Ling-juan, OU Quan-hong, YAN Hao, TANG Jun-qi*. Preparation and Catalytic Properties of Gold Nanoflowers[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3747-3752. |
[15] |
LI Xiao-dian1, TANG Nian1, ZHANG Man-jun1, SUN Dong-wei1, HE Shu-kai2, WANG Xian-zhong2, 3, ZENG Xiao-zhe2*, WANG Xing-hui2, LIU Xi-ya2. Infrared Spectral Characteristics and Mixing Ratio Detection Method of a New Environmentally Friendly Insulating Gas C5-PFK[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3794-3801. |
|
|
|
|