Structure and bonding of III/V compounds X2Y2, with X=B, Al, Ga, and Y=N, P, As

Burrill, Sonya; Grein, Friedrich

doi:10.1016/j.theochem.2005.09.017

Cited by 19 publications

(7 citation statements)

References 37 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Linguerri et al [11] found that the ground state of BP + was X 4 Σ − and they determined their spectroscopic constants T e , R e , ω e , ω e χ e and B e for the first time by using MRCI calculations. The physical properties of BP + took less attention than the BP molecule [6]- [9], but recently the ground state and the lowest excited state of BP + ion-molecule acquired much focus. Multi-reference configuration interaction method was applied by Guo et al [12] to investigate the BP + ground and the lowest 5 excited electronic states.…”

Section: Introductionmentioning

confidence: 99%

Ab-Initio Calculations of 27 Electronic States of the BP+ Ion-Molecule

Mansour¹,

El-Kork²,

Korek³

2015

JMP

View full text Add to dashboard Cite

The theoretical investigation of the potential energy curves, in the representation 2s+1 Λ (+/−) , of the 27 low-lying Doublet and Quartet electronic states of the BP + molecular ion has been performed with the methods in quantum chemistry, the Complete Active Space Self Consistent Field (CASSCF) and the Multireference Configuration Interaction (MRCI) calculations. The harmonic vibrational frequency ωe, the inter-nuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, and the permanent dipole moment have also been calculated. Twenty-three new electronic states have been investigated here for the first time. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement. These investigated data can be a conducive to further work on BP + molecular ion in both experimental and theoretical research.

show abstract

Section: Introductionmentioning

confidence: 99%

Ab-Initio Calculations of 27 Electronic States of the BP+ Ion-Molecule

Mansour¹,

El-Kork²,

Korek³

2015

JMP

View full text Add to dashboard Cite

show abstract

“…[15] The potential energy surface (PES) of NB 6 suggested that the planar hexacoordinate nitrogen species NB 6 is not stable. [16] The structure and property of (BN) n (n ¼ 2À11) have been investigated theoretically, [17][18][19][20][21][22][23][24][25] among which researchers found the stability of cyclic B 3 N 3 isomer with D 3h symmetry is ascribed mainly to its aromaticity. [18] The structure and stability of (BN) n (n ¼ 2-4) were investigated by ab initio calculations.…”

Section: Introductionmentioning

confidence: 99%

Geometry, stability, and isomerization of B _n N₂ (n = 1−6) isomers

Cui

Wang

Shao

et al. 2013

Int. J. Quantum Chem.

View full text Add to dashboard Cite

We perform a systematic study on the geometry, stability, nature of bonding, and potential energy surface of low-lying isomers of planar and cyclic B n N 2 (n ¼ 1À6) at the CCSD(T)/ 6-311þG(d)//B3LYP/6-311þG(d) level. B n N 2 (n ¼ 2À4) clusters are structurally similar to pure boron clusters. The evolution of the binding energy per atom, incremental binding energy, and second-order difference of total energy with the size of B n N 2 reveals that the lowest energy isomer of B 3 N 2 has high stability. B 5 N 2 and B 6 N 2 possess p-aromaticity according to Hü ckel (4n þ 2) rule. The aromaticity of some isomers of B 4 N 2 and B 6 N 2 is examined based on their valence molecular orbitals. At the CCSD(T)/6-311þG(d)//B3LYP/6-311þG(d) level, several B 2 N 2 , B 3 N 2 , B 4 N 2 , and B 5 N 2 isomers are predicted to be stable both thermodynamically and kinetically, and detectable in future experiments.

show abstract

“…Although boron arsenide has been studied extensively in its bulk state, investigations in cluster phase have been rarely reported yet. [27] In our previous work, the structural and electronic properties of boron or boride clusters [28−31] have been investigated by the density-functional theory (DFT). In this paper, based on the previous studies, the results of a systematic theoretical study on the (BAs) n clusters (n=1-14) are presented by using the DFT, selecting Becke's non-local three-parameter hybrid functional combined with the Lee-Yang-Parr correlation (B3LYP) method by means of efficient gradient techniques with the 6-31+G(d) basis set.…”

Section: Introductionmentioning

confidence: 99%

A density-functional theory for (BAs)_nclusters (n= 1–14): structures, stabilities and electronic properties

Liu¹,

Lei²,

Liu³

et al. 2011

Chinese Phys. B

View full text Add to dashboard Cite

This paper investigates the lowest-energy structures, stabilities and electronic properties of (BAs)n clusters (n = 1–14) by means of the density-functional theory. The results show that the lowest-energy structures undergo a structural change from two-dimensional to three-dimensional when n = 4. With the increase of the cluster size (n ≥ 6), the (BAs)n clusters tend to adopt cage-like structures, which can be considered as being built from B2As2 and six-membered rings with B—As bond alternative arrangement. The binding energy per atom, second-order energy differences, vertical electron affinity and vertical ionization potential are calculated and discussed. The caculated HOMO—LUMO gaps reveal that the clusters have typical semiconductor characteristics. The analysis of partial density of states suggests that there are strong covalence and molecular characteristics in the clusters.

show abstract

Structure and bonding of III/V compounds X2Y2, with X=B, Al, Ga, and Y=N, P, As

Cited by 19 publications

References 37 publications

<i>Ab-Initio</i> Calculations of 27 Electronic States of the BP<sup>+</sup> Ion-Molecule

<i>Ab-Initio</i> Calculations of 27 Electronic States of the BP<sup>+</sup> Ion-Molecule

Geometry, stability, and isomerization of B _n N₂ (n = 1−6) isomers

A density-functional theory for (BAs)_nclusters (n= 1–14): structures, stabilities and electronic properties

Contact Info

Product

Resources

About

Structure and bonding of III/V compounds X2Y2, with X=B, Al, Ga, and Y=N, P, As

Cited by 19 publications

References 37 publications

&lt;i&gt;Ab-Initio&lt;/i&gt; Calculations of 27 Electronic States of the BP&lt;sup&gt;+&lt;/sup&gt; Ion-Molecule

&lt;i&gt;Ab-Initio&lt;/i&gt; Calculations of 27 Electronic States of the BP&lt;sup&gt;+&lt;/sup&gt; Ion-Molecule

Geometry, stability, and isomerization of B n N2 (n = 1−6) isomers

A density-functional theory for (BAs)nclusters (n= 1–14): structures, stabilities and electronic properties

Contact Info

Product

Resources

About

<i>Ab-Initio</i> Calculations of 27 Electronic States of the BP<sup>+</sup> Ion-Molecule

<i>Ab-Initio</i> Calculations of 27 Electronic States of the BP<sup>+</sup> Ion-Molecule

Geometry, stability, and isomerization of B _n N₂ (n = 1−6) isomers

A density-functional theory for (BAs)_nclusters (n= 1–14): structures, stabilities and electronic properties