Cluster-assembled materials based on M12N12 (M = Al, Ga) fullerene-like clusters.
作者： Yongliang Yong , Bin Song , Pimo He
DOI: 10.1039/C1CP21242G
关键词: Cluster (physics) 、 Fullerene 、 Nanoporous 、 Wurtzite crystal structure 、 Phase (matter) 、 Crystallography 、 Coalescence (physics) 、 Density functional theory 、 Stereochemistry 、 Bond length 、 Chemistry
摘要: We report the results of density functional theory calculations on cluster-assembled materials based M12N12 (M = Al, Ga) fullerene-like clusters. Our show that structure with six isolated four-membered rings (4NRs) and eight six-membered (6NRs) has a Th symmetry large HOMO–LUMO gap, indicating cluster would be ideal building blocks for synthesis materials. Via coalescence blocks, we find clusters can bind into stable assemblies by either 6NR or 4NR face coalescence, which enables construction rhombohedral cubic nanoporous framework varying porosity. The rhombohedral-MN phase is energetically more favorable than cubic-MN phase. structures in both phases are maintained M-N bond lengths between monomers slightly larger bulk wurtzite phases. band analysis reveals they all wide-gap semiconductors. Because character these phases, could used gas storage, heterogeneous catalysis, filtration so on.
rsc.org
sci-hub.se 参考文章(72)
Frederick C. Sauls, Leonard V. Interrante, Coordination compounds of aluminum as precursors to aluminum nitride Coordination Chemistry Reviews. ,vol. 128, pp. 193- 207 ,(1993) , 10.1016/0010-8545(93)80030-9
A.V. Pokropivny, Structure of the boron nitride E-phase: Diamond lattice of B12N12 fullerenes Diamond and Related Materials. ,vol. 15, pp. 1492- 1495 ,(2006) , 10.1016/J.DIAMOND.2005.11.003
Jijun Zhao, Baolin Wang, Xiaolan Zhou, Xiaoshuang Chen, Wei Lu, Structure and electronic properties of medium-sized GanNn clusters (n=4–12) Chemical Physics Letters. ,vol. 422, pp. 170- 173 ,(2006) , 10.1016/J.CPLETT.2006.02.048
Bin Song, Pei-lin Cao, Bao-xing Li, Theoretical study of the structure of a Ga6N6 cluster Physics Letters A. ,vol. 315, pp. 308- 312 ,(2003) , 10.1016/S0375-9601(03)01035-1
B. D. Leskiw, A. W. Castleman, C. Ashman, S. N. Khanna, Reactivity and electronic structure of aluminum clusters: The aluminum–nitrogen system The Journal of Chemical Physics. ,vol. 114, pp. 1165- 1169 ,(2001) , 10.1063/1.1333017
S. N. Khanna, P. Jena, Assembling crystals from clusters Physical Review Letters. ,vol. 69, pp. 1664- 1667 ,(1992) , 10.1103/PHYSREVLETT.69.1664
Joshua Goldberger, Rongrui He, Yanfeng Zhang, Sangkwon Lee, Haoquan Yan, Heon-Jin Choi, Peidong Yang, Single-crystal gallium nitride nanotubes Nature. ,vol. 422, pp. 599- 602 ,(2003) , 10.1038/NATURE01551
Boris B. Averkiev, Alexander I. Boldyrev, Xi Li, Lai-Sheng Wang, Probing the structure and bonding in Al6N- and Al6N by photoelectron spectroscopy and ab initio calculations. Journal of Physical Chemistry A. ,vol. 111, pp. 34- 41 ,(2007) , 10.1021/JP066747E
Haopeng Wang, Yeon Jae Ko, Kit H. Bowen, Alina P. Sergeeva, Boris B. Averkiev, Alexander I. Boldyrev, Combined experimental and theoretical investigation of three-dimensional, nitrogen-doped, gallium cluster anions. Journal of Physical Chemistry A. ,vol. 114, pp. 11070- 11077 ,(2010) , 10.1021/JP101419B
M. B. Watkins, S. A. Shevlin, A. A. Sokol, B. Slater, C. R. A. Catlow, S. M. Woodley, Bubbles and microporous frameworks of silicon carbide. Physical Chemistry Chemical Physics. ,vol. 11, pp. 3186- 3200 ,(2009) , 10.1039/B902603G