| INORGANIC MATERIALS AND CERAMIC MATRIX COMPOSITES |
|
|
|
|
|
| Theoretical Study of Nitrate Superhalogens/Hyperhalogens |
| ZHAO Xinghua1,2, LIU Weihui2, LI Chun1, YUAN Guang1
|
1 School of Information Science and Engineering, Ocean University of China, Qingdao 266100;
2 College of Electronic, Communication and Physics, Shandong University of Science and Technology, Qingdao 266590; |
|
|
|
|
Abstract Nitrate superhalogens clusters Mn(NO3)n+1-(M=Li,Na;n=2,3)were built using superhalogens M(NO3)2- as building blocks. The structural of the clusters, the vertical detachment energy (VDE), and the adiabatic detachment energy (ADE) were investigated by using the density functional theory. M2(NO3)3- was consist of two NO3- and one superalkali M2(NO3)+, the results indicated that utilizing the superalkali metal to replace the alkali metal as the center of the clusters, the VDEs of M2(NO3)3 reduced. M3(NO3)4- was formed by one alkali metal atom and two superhalogen M(NO3)2-, and the alkali metal atom was the center of M3(NO3)4-. The VDEs of M3(NO3)4- exceeded that of the blocks and formed hyperhalogens. Moreover, the calculated results of the HOMO-LUMO gap between the highest occupied orbit and the lowest unoccupied orbit showed that the stability of clusters enhance with the increase of the number for alkali metal atoms.
|
|
Published: 22 November 2018
|
|
|
|
|
1 Shelley A C, Castleman A W, Shiv N K, et al. Cluster-Assembled materials [J]. ACS Nano,2009,3:244.
2 Denis E,Bergeron A,Welford Castlemanr, et al. Formation of Al13I-: Evidence for the superhalogen character of Al13 [J]. Scie-nce,2004,84:304.
3 Bergeron D E, Roach P J,Castleman A W, et al. Al cluster superatoms as halogens in polyhalides and as alkaline earths in iodide salts [J]. Science,2005,231:30.
4 Li Y W, Wang Q.Progress in superhalogen research: Structures, properties and potential applications [J]. Scientia Sinica Chimica,2013,43(2):142(in Chinese).
李亚伟,王前.超卤素的结构、特性及应用研究进展[J].中国科学:化学,2013,43(2):142.
5 Gutsev G L, Boldyrev I A. DVM-Xα calculations on the ionization potentials of MX complex anions and the dlectron-affinities of MXk+1 superhalogens[J]. Journal of Chemical Physics,1981,56(3):277.
6 Hotop H, Lineberger W C. Binding energies in atomic negative ions [J]. Journal of Physical Chemical Rference Data,1985,14:731.
7 Gutsev G L, Boldyrev A I. The way to systems with the highest possible electron affinity [J]. Chemical Physics Letters,1984,108:250.
8 Gutsev G L, Boldyrev A I. Theoretical estimation of the maximal value of the first, second and higher electron affinity of chemical compounds[J]. Journal of Physical Chemistry,1990,94:2256.
9 Wen H, Liu Y, Xu K, et al. Sequential observation of alkali-halide gas phase clusters in high resolution TOF-MS and prediction of their structures[J]. Chinese Journal of Chemical Physics,2013,26(6):729.
10 Willis M, Götz M, Kandalam K, et al. Hyperhalogens: Discovery of a new class of highly electronegative species [J]. Angewandte Chemie-International Edition,2010,49:8966.
11 Paduani C, Jena P A. Recipe for designing molecules with ever-increasing electron affinities [J]. Journal of Physical Chemistry A,2012,116:1469.
12 Anusiewicz I. Superhalogen anions utilizing acidic functional groups as ligands [J]. Journal of Physical Chemistry A,2009,113:6511.
13 Behera S, Samanta D, Jena P. Nitrate superhalogens as building blocks of hypersalts [J]. Journal of Physical Chemistry A,2013,117:5428.14 Giri S, Behera S, Jena P. Superalkalis and superhalogens as building blocks of supersalts [J]. Journal of Physical Chemistry A,2014,118:638.
15 Wang S J, Li Y, Wang Y F, et al. Structures and nonlinear optical properties of the endohedral metallofullerene-superhalogen compounds Li@C60-BX4 (X=F, Cl, Br) [J]. Physical Chemistry Chemical Physics,2013,15(31):12903.
16 Zhao T S, Li Y W, Wang Q, et al. Tuning electronic and magnetic properties of silicone with magnetic superhalogens[J].Physical Chemistry Chemical Physics,2013,14:3227.
17 Bartlett N, Lucier G, Shen C, et al.The oxidizing properties of ca-tionic high oxidation state transition-element fluoro species [J]. Journal of Fluorine Chemistry,1995,71:163.
18 Wu M M, Wang H, Ko Y J, et al. Manganese-based magnetic superhalogens [J]. Angewandte Chemie-International Edition,2011,50:2568.
19 Wudl F. From organic metals to superconductors: Managing conduction electrons in organic solids [J]. Accounts of Chemical Research,1984,17:227.
20 Jena P. Superhalogens: A bridge between complex metal hydrides and Li ion batteries [J]. Journal of Physical Chemistry Letters,2015,6:1119.
21 Marcelle G E, Geir M H. Molten Salts Chemistry and Technology[M]. US: Wiley, 2014.
22 Frisch M J, Trucks G W, Schlege H B l, et al. Gaussian 03, Rev. E.01; Gaussian, Inc. Wallingford CT[EB],2004.
23 Aihara J. Correlation found between the HOMO-LUMO energy se-paration and the chemical reactivity at the most reactive site for isolated-pentagon isomers of fullerenes [J]. Physical Chemistry Chemical Physics,2000,2(14):3121.
24 Li J,Li X, Zhai H J, et al. Au20: A tetrahedral cluster [J]. Scie-nce,2003,299(5608):864.
25 Zhao X H, Liu W H, Wang J S, et al.Theoretical study of ‘mixed’ ligands superhalogens: Cl-M-NO3(M=Li,Na,K)[J]. Chemical Physics Letters,2016,658:197.
26 Wang X B, Ding C F,Wang L S, et al. First experimental photoelectron spectra of superhalogens and their theoretical interpretations[J]. Journal of Physical Chemistry,1999,110:4763.
27 Alexandrova N, Boldyrev A I, Fu Y J, et al. Structure of the Nax-Clx+1-(x=1—4) clusters via ab initio genetic algorithm and photoelectron spectroscopy[J]. Journal of Physical Chemistry,2004,121:5709. |
|
|
|
渝公网安备50019002502923号 © Editorial Office of Materials Reports.
2018, Vol. 32 
