Hua Jin Zhai


Affiliation: Shanxi University
Country: China


  1. request reprint
    Li H, Jian T, Li W, Miao C, Wang Y, Chen Q, et al. Competition between quasi-planar and cage-like structures in the B29- cluster: photoelectron spectroscopy and ab initio calculations. Phys Chem Chem Phys. 2016;18:29147-29155 pubmed
    ..For the B29 neutral cluster, the seashell-like borospherene isomer is the global minimum, significantly lower in energy than the stingray-shaped quasi-planar structure. ..
  2. Chen Q, Tian W, Feng L, Lu H, Mu Y, Zhai H, et al. Planar B38- and B37- clusters with a double-hexagonal vacancy: molecular motifs for borophenes. Nanoscale. 2017;9:4550-4557 pubmed publisher
    ..These clusters with double hexagonal vacancies can be viewed as molecular motifs for the ?3-borophene which is the most stable form of borophenes recently synthesized on an Ag(111) substrate. ..
  3. Chen Q, Li H, Miao C, Wang Y, Lu H, Mu Y, et al. Endohedral Ca@B38: stabilization of a B38(2-) borospherene dianion by metal encapsulation. Phys Chem Chem Phys. 2016;18:11610-5 pubmed publisher
    ..Transition metal endohedral complexes Cs M@B38 (M = Sc, Y, Ti) (, , ) based on Cs B38(2-) () are also predicted. ..
  4. Wang K, Li D, Li R, Feng L, Wang Y, Zhai H. Concentric dual ? aromaticity in bowl-like B30 cluster: an all-boron analogue of corannulene. Phys Chem Chem Phys. 2016;18:23304-11 pubmed publisher
    ..A comparison of the bonding patterns in bowl-like C5v B30 cluster and two other structural isomers (Cs and C1) unravels the mechanism as to why the defective hole prefers to be positioned at the center. ..
  5. Guo J, Feng L, Zhai H. Ternary CBe4Au4 cluster: a 16-electron system with quasi-planar tetracoordinate carbon. Phys Chem Chem Phys. 2018;20:6299-6306 pubmed publisher
    ..The present findings offer opportunities for further planar and unconventional molecules. ..
  6. Yang Y, Jia D, Wang Y, Zhai H, Man Y, Li S. A universal mechanism of the planar boron rotors B11-, B13+, B15+, and B19-: inner wheels rotating in pseudo-rotating outer bearings. Nanoscale. 2017;9:1443-1448 pubmed publisher
    ..The related rotational/pseudo-rotational energies appear with characteristic band structures, effecting the dynamics. ..
  7. Bai H, Bai B, Zhang L, Huang W, Zhai H, Li S. B12Fn0/- (n = 1-6) series: when do boron double chain nanoribbons become global minima?. Phys Chem Chem Phys. 2017;19:31655-31665 pubmed publisher
    ..Our work provides new examples for ribbon aromaticity and powerful support for the F/H/Au/BO analogy. ..
  8. Li D, Feng L, Pei L, Zhang L, Wu S, Zhai H. Pentagonal five-center four-electron ? bond in ternary B3N2H5 cluster: an extension of the concept of three-center four-electron ? bond. Phys Chem Chem Phys. 2017;19:2479-2486 pubmed publisher
  9. Feng L, Guo J, Li P, Zhai H. Boron-based binary Be6B102- cluster: three-layered aromatic sandwich, electronic transmutation, and dynamic structural fluxionality. Phys Chem Chem Phys. 2018;20:22719-22729 pubmed publisher
    ..Furthermore, the Be6B102- cluster is dynamically fluxional with dual modes of revolution (orbiting) and rotation (twisting), being structurally robust at least up to a temperature of 1500 K. ..

More Information


  1. Chen Q, Zhang S, Bai H, Tian W, Gao T, Li H, et al. Cage-Like B41 (+) and B42 (2+) : New Chiral Members of the Borospherene Family. Angew Chem Int Ed Engl. 2015;54:8160-4 pubmed publisher
    ..The infrared and Raman spectra of these borospherene cations are predicted to facilitate their experimental characterizations. ..
  2. Wang W, Chen Q, Wang Y, Bai H, Gao T, Li H, et al. Boronyl as a terminal ligand in boron oxide clusters: hexagonal ring C(2v) B6O4 and ethylene-like D(2h) B6O4(-/2-). Phys Chem Chem Phys. 2015;17:19929-35 pubmed publisher
    ..This work provides new examples for the analogy between boron oxides and hydrocarbons. ..
  3. Wang Y, You X, Chen Q, Feng L, Wang K, Ou T, et al. Chemical bonding and dynamic fluxionality of a B15(+) cluster: a nanoscale double-axle tank tread. Phys Chem Chem Phys. 2016;18:15774-82 pubmed publisher
    ..The B15(+) cluster, roughly 0.6 nm in dimension, is the first double-axle nanoscale tank tread equipped with two engines, which expands the concepts of molecular wheels, Wankel motors, and molecular tanks. ..
  4. You X, Tian W, Li D, Wang Y, Li R, Feng L, et al. On the nature of chemical bonding in the all-metal aromatic [Sb3Au3Sb3](3-) sandwich complex. Phys Chem Chem Phys. 2016;18:13423-31 pubmed publisher
    ..5-)/Au3(0) charge states, the latter being revealed from the natural bond orbital analysis. ..
  5. Wang K, Wang Y, Li D, Ou T, Zhao X, Zhai H. On the nature of bonding in binary Be2O2 and Si2O2 clusters: rhombic four-center four-electron ? and ? bonds. Phys Chem Chem Phys. 2016;18:9594-601 pubmed publisher
    ..Three-fold o-bonds thus greatly stabilize the binary Be2O2 and Si2O2 clusters. We anticipate that the bonding concept should be applicable to additional molecular systems, including those with larger heterocyclic rings. ..
  6. Ou T, Tian W, You X, Wang Y, Wang K, Zhai H. On the structure and bonding in the B4O4(+) cluster: a boron oxide analogue of the 3,5-dehydrophenyl cation with π and σ double aromaticity. Phys Chem Chem Phys. 2015;17:29697-706 pubmed publisher
    ..The current work presents the smallest boron oxide species with a boroxol ring, establishes an analogy between boron oxides and the 3,5-dehydrophenyl cation, and enriches the chemistry of boron oxides and boronyls. ..
  7. Wang Y, Zhao X, Chen Q, Zhai H, Li S. B11(-): a moving subnanoscale tank tread. Nanoscale. 2015;7:16054-60 pubmed publisher
    ..This finding is beyond imagination, which expands the concepts of molecular wheels and Wankel motors. ..
  8. Ou T, Feng Y, Tian W, Zhao L, Kong X, Xu H, et al. A photoelectron spectroscopy and quantum chemical study on ternary Al-B-O clusters: AlnBO2- and AlnBO2 (n = 2, 3). Phys Chem Chem Phys. 2018;20:5200-5209 pubmed publisher
    ..The former route wins thermodynamically, leading to the observed geometries. ..
  9. You X, Feng L, Li R, Zhai H. Chemical Bonding and σ-Aromaticity in Charged Molecular Alloys: [Pd2As14]4- and [Au2Sb14]4- Clusters. Sci Rep. 2017;7:791 pubmed publisher
    ..Thus, 1 and 2 conform to the (4n + 2) Hückel rule, for n = 0 and 1, respectively, rendering them σ-aromaticity. ..
  10. Wang Y, Guo J, Zhai H. Why nanoscale tank treads move? Structures, chemical bonding, and molecular dynamics of a doped boron cluster B10C. Nanoscale. 2017;9:9310-9316 pubmed publisher
    ..It also helps rationalize why a strongly covalently bound system can behave dynamically in a manner similar to a weakly bound one; it is the latter that is generally anticipated to be structurally fluxional. ..
  11. Feng L, Zhai H. Wheel-like, elongated, circular, and linear geometries in boron-based CnB7-n (n = 0-7) clusters: structural transitions and aromaticity. Phys Chem Chem Phys. 2017;19:24284-24293 pubmed publisher
    ..A similar argument should be valid for other B-C clusters in prior reports, such as B6C2-, B7C-, and B8C. ..