Double-chain planar D2h B4H2, C2h B8H2, and C2h B12H2: conjugated aromatic borenes

Li, Dazhi; Chen, Qiang; Wu, Yanbo; Lu, Hai‐Gang; Li, Si‐Dian

doi:10.1039/c2cp40902j

Cited by 54 publications

(52 citation statements)

References 49 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Both the structures of B 4 H 2 and B 6 H 2 are in agreement with the results in Ref. [13]. After the hydrogenation, for the B 3 H 2 and B 4 H 2 , the distances of B-B near H atoms increase considerably.…”

Section: Resultssupporting

confidence: 91%

“…The boron-based chemical hydrogen storage materials are quite promising since the boron atom has large coordination numbers, short covalent radius and strong directed chemical bonds with a light weight [13]. Tremendous studies have reported about this class of hydrogen storage material (e.g.…”

Section: Introductionmentioning

confidence: 99%

“…At the same time, there are more and more theoretical and experimental investigations about the potential application of boron clusters on hydrogen storage. Li et al [13] has studied the structure and bonding characteristics of small boron-rich boron hydride clusters to explore the relationship between hydroboron clusters and their hydrocarbon counterparts. Mustafa [23] has done some researches on the hydrogen bonded neutral B 4 H n (n = 1-11) and anionic B 4 H 11 -1 clusters with DFT method.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Adsorption and Dissociation of H2 on B n and MgB n (n = 2–7) Clusters: A DFT Investigation

Zhao

et al. 2014

J Clust Sci

View full text Add to dashboard Cite

Density functional theory at the B3LYP/6-311??G(d,p) level was used to study the adsorption and dissociation property of a single H 2 molecule on MgB n (n = 2-7) clusters. The hydrogenated structures with lowest-energy of different cluster sizes demonstrate that H atoms prefer to bind with the terminated B atoms with small coordination number by single bond. The structural and electronic stabilities of the hydrogenated clusters were investigated via analyzing the average binding energy, fragmentation energy, second-order energy difference, vertical ionization potential, vertical electron affinity and HOMO-LUMO gap energy. We also explored the feasibility of hydrogenation on B n and MgB n clusters from the viewpoints of thermodynamics and kinetics. The results demonstrate that the adsorption and dissociation of H 2 on the MgB n clusters vary with cluster sizes. H 2 tends to adsorb on the planar boron clusters rather than on three-dimensional boron clusters. Mg doping on B 4 can improve the H 2 storage both in the terms of thermodynamics and kinetic. Moreover, a new bonding way of H 2 with boron clusters was found. Our work provided valuable information for the future boron-based H 2 storage nano-materials.

show abstract

Section: Resultssupporting

confidence: 91%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Adsorption and Dissociation of H2 on B n and MgB n (n = 2–7) Clusters: A DFT Investigation

Zhao

et al. 2014

J Clust Sci

View full text Add to dashboard Cite

show abstract

“…Therefore, the following discussions were mainly focused on the B3LYP results. Further, relative energies for the isomers were refined using the coupled-cluster method with triple excitations (CCSD(T)) at the B3LYP structures [35,36]. Natural resonance theory (NRT) was used to calculate the bond orders and bond polarities.…”

Section: Theoretical Methodsmentioning

confidence: 99%

A Density-Functional Study on the Interaction of C2H Radical with Silver Clusters Agn0/-(n =1–4)

Xu¹,

Li²,

Song³

et al. 2013

J Chem Eng Process Technol

View full text Add to dashboard Cite

The interaction between C 2 H radical and silver clusters Ag n 0/-(n=1-4) has been studied based on a systematic density functional theory (DFT) investigation. The DFT calculated results show that C 2 H radical inclines to interact with silver clusters Ag n 0/-(n =1-4) as an integrity in the most stable structures of C 2 HAg n 0/-(n=1-4) rather than being divided by Ag n clusters. The Ag n 0/-(n =1-4) clusters remain their structural integrities as units in the ground states of C 2 HAg n 0/-(n=1-4). Detailed natural resonance theory (NRT) and natural bond order analyses show that the interaction between the C 2 H radical and the Ag n 0/-(n =1-4) in the most stable structures of C 2 HAg n 0/-(n = 1-4) are mainly ionic. Compared with that of C 2 H radical and the Au n 0/-(n = 1-4), the electronic component in C 2 HAg n 0/-(n = 1-4) increased due to the strong relativistic effects of Au. The stretching vibrational frequencies of C≡C and C-H in the ground states of C 2 HAg n 0/-(n =1-4) occur red shifts compared with those of the C 2 H radical due to the interaction between the Ag n 0/-clusters and C2H radical. The photoelectron spectra (PES) of the most stable structures of C 2 HAg n 0/-(n=1-4) have been simulated to facilitate their future experimental characterizations.

show abstract

“…It is well accepted that the doped atoms can dramatically affect structures and properties of pure clusters. For the non-metal monovalent dopants of Bn 0/-, Bai and Li [13] reported a systematic investigation on the effect of hydrogenation of B12 0/-clusters and found that there exists a 2D−3D transition between n = 3 and 4 in B12Hn 0/-(n = 1−6), Li et al [14] reported systematic study of BnH2 0/-(n = 3-12) even electron systems. Li et al [15]in a joint experimental and theoretical study of the BnH2 -clusters for n = 8-12 have demonstrated that they have planar ladder structures.…”

Section: Introductionmentioning

confidence: 99%

Structures and bonding of anionic B7Cl- cluster

Gong¹,

Yang²,

Cao³

et al. 2018

Proceedings of the 2017 3rd International Forum on Energy, Environment Science and Materials (IFEESM 2017)

View full text Add to dashboard Cite

Abstract. Ab initio molecular orbital theory and density functional theory have been applied to investigate B7Cl -cluster. It is found that almost an inversion in stability occurs upon addition of one Cl to B7 -cluster. Two low-lying planar(Cs, 2 A') structures are the lower energy minima, and the quasi-planar geometry (Cs, 2 A") exhibit the next stability. Natural bond orbital (NBO) analysis show that the B7 -unit in B7Cl -is different from the pure B7 -, providing a viable possibility to flattening the distorted pentagonal bipyramid B7Cl7− structure by a successive stripping of Cl.

show abstract

Double-chain planar D2h B4H2, C2h B8H2, and C2h B12H2: conjugated aromatic borenes

Cited by 54 publications

References 49 publications

Adsorption and Dissociation of H2 on B n and MgB n (n = 2–7) Clusters: A DFT Investigation

Adsorption and Dissociation of H2 on B n and MgB n (n = 2–7) Clusters: A DFT Investigation

A Density-Functional Study on the Interaction of C2H Radical with Silver Clusters Agn0/-(n =1–4)

Structures and bonding of anionic B7Cl- cluster

Contact Info

Product

Resources

About