Benchmark CCSD(T) and DFT study of binding energies in Be<sub>7 − 12</sub>: in search of reliable DFT functional for beryllium clusters

Labanc, Daniel; Šulka, Martin; Pitoňák, Michal; Černušák, Ivan; Urban, Miroslav; Neogrády, Pavel

doi:10.1080/00268976.2017.1420259

Cited by 10 publications

(4 citation statements)

References 89 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Then, these structures were optimized and ranked at the B3LYP/6‐31G(d) level. The global minimum structure is C 2 ‐ Be 2 (AMD) which was further confirmed using the PBE0, B2PLYP‐D3 and CCSD(T) methods with 6–311G(d) basis set considering the energy among the isomers of Be 2 (AMD) is too close. In addition, the CASSCF calculation of C 2 ‐ Be 2 (AMD) (Scheme S4) was also performed and the result shows that there is little multiconfigurational character in the wave function of C 2 ‐ Be 2 (AMD) .…”

Section: Methodsmentioning

confidence: 99%

Computational Study of sp^x(x=1–3)‐Hybridized Be−Be Bonds Stabilized by Amidinate Ligands

Liu

Zhang

Zhong

et al. 2020

Chemistry A European J

View full text Add to dashboard Cite

Complexes containing odd‐electron Be−Be bonds are still rare until now. Hereby, a series of neutral di‐beryllium amidinate complexes containing a Be−Be bond were explored theoretically. The complexes with direct chelation with the Be2 dimer by the bidentate amidinate (AMD) ligands are always corresponding to their global minimum structures. The detailed bonding analyses reveal that the localized electrons of the Be−Be fragment can be adjusted by the amount of AMD ligands because each AMD ligand only takes one electron from the Be2 fragment. Meanwhile, the hybridization of the central Be atom also changes as the number of AMD ligands increases. In particular, the sp3‐hybridized single‐electron Be−Be bond is firstly identified in the tri‐AMD‐ligands‐chelated neutral D3h‐Be2(AMD)3 complex, which also possesses the higher stability compared to its monoanionic D3h‐Be2(AMD)3− and monocationic C3‐Be2(AMD)3+ analogues. Importantly, our study provides a new approach to obtain a neutral odd‐electron Be−Be bond, namely by the use of radical ligands through side‐on chelation.

show abstract

Section: Methodsmentioning

confidence: 99%

Computational Study of sp^x(x=1–3)‐Hybridized Be−Be Bonds Stabilized by Amidinate Ligands

Liu

Zhang

Zhong

et al. 2020

Chemistry A European J

View full text Add to dashboard Cite

show abstract

“…The most energetically stable structures found in the screening were reminimized using the TPPSh, which is a hybrid method 61 based on TPSS 60 and which has been proved to provide a high‐quality description for the type of systems included in this study 61 . We have also used, for the sake of completeness, the M06‐2X functional, 62 which has been shown to give accurate and balanced binding energies for Be clusters when compared with ab initio CCSD(T) calculations 63 . Finally, taking into account that a reliable description of weakly bound systems, such as some of the structures we are dealing with, requires the inclusion of high‐order correlation corrections to be accounted for, we have also used a CCSD(T) procedure in our optimizations.…”

Section: Computational Detailsmentioning

confidence: 99%

“… 61 We have also used, for the sake of completeness, the M06‐2X functional, 62 which has been shown to give accurate and balanced binding energies for Be clusters when compared with ab initio CCSD(T) calculations. 63 Finally, taking into account that a reliable description of weakly bound systems, such as some of the structures we are dealing with, requires the inclusion of high‐order correlation corrections to be accounted for, we have also used a CCSD(T) procedure in our optimizations. In all cases, a def2‐TZVP basis set 64 has been used.…”

Section: Computational Detailsmentioning

confidence: 99%

Dismantlement of ammonia upon interaction with Be_n(n ≤ 10) clusters

et al. 2022

View full text Add to dashboard Cite

The interaction of ammonia with Ben (n < 1–10) clusters has been investigated by density functional theory and ab initio calculations. The main conclusion is that, regardless of the size of the Be cluster, neither the structure of ammonia nor that of the Be clusters are preserved due to a systematic dissociation of its NH bonds and a spontaneous H‐shift toward the available Be atoms. This H migration not only leads to rather stable BeH bonds, but dramatically enhances the strength of the BeN bonds as well. Accordingly, the maximum stability is found for the interaction with the beryllium trimer, leading to a complex with three NBe and three BeH bonds. Another maximum in stability, although lower than that reached for n = 3, is found for the Be heptamer, since from n = 6, a new NBe bond is formed, so that complexes from n = 6 to n = 10 are characterized by the formation of a NBe4 moiety, whose stability reaches a maximum at n = 7. The bonding characteristics of the different species formed are analyzed by means of AIM, NBO, ELF and AdNDP approaches.

show abstract

“…For all the cuboid clusters the Normalized Clustering Energy (NCE) was calculated. The NCE 22 is a measure of how much more stable a cluster is compared to the n = 1 smallest stoichiometric global minimum configuration, i.e. the fully relaxed dimer molecule.…”

Section: Calculation Of the Normalized Clustering Energymentioning

confidence: 99%

Approaching Bulk from the Nanoscale: Extrapolation of Binding Energy from Rock-Salt Cuts of Alkaline Earth Metal Oxides

et al. 2021

View full text Add to dashboard Cite

A systematic DFT study is performed on (MgO)B, (CaO)n, (SrO)n, and (BaO)n clusters with 6 < n < 50, and which display a cuboid 2X2X2 atomic motif seen in the bulk, rock-salt, configuration. The stability and energy progression of these clusters are used to predict the energies of infinitely long nanorods, or nanowires, slabs, and the bulk global minimum energy. Keywords: Alkaline earth metal oxides, nanoclusters, nanorods, DFT.

show abstract

Benchmark CCSD(T) and DFT study of binding energies in Be_{7 − 12}: in search of reliable DFT functional for beryllium clusters

Cited by 10 publications

References 89 publications

Computational Study of sp^x(x=1–3)‐Hybridized Be−Be Bonds Stabilized by Amidinate Ligands

Computational Study of sp^x(x=1–3)‐Hybridized Be−Be Bonds Stabilized by Amidinate Ligands

Dismantlement of ammonia upon interaction with Be_n(n ≤ 10) clusters

Approaching Bulk from the Nanoscale: Extrapolation of Binding Energy from Rock-Salt Cuts of Alkaline Earth Metal Oxides

Contact Info

Product

Resources

About

Benchmark CCSD(T) and DFT study of binding energies in Be7 − 12: in search of reliable DFT functional for beryllium clusters

Cited by 10 publications

References 89 publications

Computational Study of spx(x=1–3)‐Hybridized Be−Be Bonds Stabilized by Amidinate Ligands

Computational Study of spx(x=1–3)‐Hybridized Be−Be Bonds Stabilized by Amidinate Ligands

Dismantlement of ammonia upon interaction with Ben(n ≤ 10) clusters

Approaching Bulk from the Nanoscale: Extrapolation of Binding Energy from Rock-Salt Cuts of Alkaline Earth Metal Oxides

Contact Info

Product

Resources

About

Benchmark CCSD(T) and DFT study of binding energies in Be_{7 − 12}: in search of reliable DFT functional for beryllium clusters

Computational Study of sp^x(x=1–3)‐Hybridized Be−Be Bonds Stabilized by Amidinate Ligands

Computational Study of sp^x(x=1–3)‐Hybridized Be−Be Bonds Stabilized by Amidinate Ligands

Dismantlement of ammonia upon interaction with Be_n(n ≤ 10) clusters