The important role of superalkalis on the static first hyperpolarizabilities of new electrides: Theoretical investigation on superalkali-doped hexamethylenetetramine (HMT)

Hou, Na; Wu, Yuanyuan; Wu, Hai‐Shun; He, Huimin

doi:10.1016/j.synthmet.2017.07.021

Cited by 27 publications

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“…For example, the β 0 (390 au) of pure calix[4]pyrrole is much lower than that of representative electride Li@calix[4]pyrrole (7326 au) . Similar results are also obtained when doping (super)alkali metal atoms into appropriate complexants, such as M 3 O@Al 12 N 12 (M=Li, Na, K), HMT‐OX 3 (HMT=hexamethylenetetramine; X=Li, Na, K), (M + @ n 6 adz)M′ – (M, M′=Li, Na, K; n =2, 3) and Li n @B 20 H 26 ( n =1, 2) electrides …”

Section: Introductionsupporting

confidence: 54%

The Influence of Alkali metals Interaction with Al/P‐Substituted BN Nanosheets on Their Electronic and Nonlinear Optical Properties: A DFT Theoretical Study

Hou

2019

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On the basis of the boron nitride (BN) nanosheet, the Al/Psubstituted and alkali-doped M@Al-BN, M'@Al-BN, M@P-BN, and M'@P-BN (M, M' = Li, Na, K) compounds were designed to study how the dopants affect the nonlinear optical (NLO) responses. The alkali metal atoms on the Al/P-substituted BN nanosheets are located inside or outside the bowl. The results show that doping the alkali metal atoms can significantly reduce the energy gaps of the undoped systems, which is mainly attributed to the new high HOMO level containing excess electrons. These doped species possess the electride characteristics and exhibit large static first hyperpolarizabilities (β 0 ) in the range of 1807-60919 au. Especially, the loosely bound excess electron from alkali metal atom brings the considerable β 0 to Na'/K'@Al-BN and M/M'@P-BN systems. In addition, the introduction of an alkali atom significantly enhances the β 0 of P-BN compared to corresponding Al-BN because these compounds have much smaller transition energies. These findings may provide valuable insights into the design of new high-performance NLO materials based on BN nanosheets.[a] Dr. ). The authors also acknowledge the National Supercomputing Center in Shenzhen for providing computational resources.

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Section: Introductionsupporting

confidence: 54%

The Influence of Alkali metals Interaction with Al/P‐Substituted BN Nanosheets on Their Electronic and Nonlinear Optical Properties: A DFT Theoretical Study

Hou

2019

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“…The superalkali clusters materials are of prime interest and show significant applications in numerous fields including, catalysis, 32 reduction of CO 2 and N 2 , 33 hydrogen storage materials, and nonlinear optics. 34 Thus, being excess electron compounds superalkali clusters can be adopted for making high-performance nonlinear optical materials. Furthermore, several studies have been proposed that reveal that superalkali being excess electron clusters can be doped with different molecules and nanocages to form excess electron compounds for triggering the NLO response.…”

Section: Introductionmentioning

confidence: 99%

Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study

2022

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“…In our previous work, we observed C 1 symmetry for C 6 S 6 Li 6 nanocluster upon doping of K 3 O superalkali [36], the same we observed in current study. Beside C 1 symmetry, He and co-workers also seen C S symmetry for some of the K 3 O doped hexamethylenetetramine electrides [66].…”

Section: Resultsmentioning

confidence: 94%

Outstanding NLO response of K₃O@thia[n]circulenes; a DFT and molecular dynamics perspective

Kosar,

Mahmood

2023

Phys. Scr.

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The nonlinear optical (NLO) response of superalkali (K3O) doped thia[7&8]circulenes (1–18) is analyzed through density functional theory (DFT) calculations. The high interaction energies illustrate thermodynamic feasibility of these complexes. Natural bond orbital (NBO) charge analysis confirmed that electronic charge is transferred from K3O toward thia[7&8]circulenes. Additionally, the lowest unoccupied molecular orbital (LUMO)—the highest occupied molecular orbital (HOMO) energy gaps are reduced up to 0.81 eV after doping. Polarizability (α o) and the first hyperpolarizability (β o) values are used to estimate NLO response of doped circulenes. The highest α o and β o obtained for K3O doped thia[7&8]circulene (9) are 7297 au and 3.03 × 108 au, respectively. Two level model illustrates that the excited dipole moment as decisive factor for enhancement of NLO response. The electronic excitation is confirmed from ultraviolet-visible (UV–vis) spectroscopic analysis where all doped circulenes showed bathochromic shift. Ab initio molecular dynamics depicts strong interaction and high thermal stability of K3O doped thia[7]circulene 9. Thus, K3O doping on thia[n]circulenes (n = 7&8) remarkably enhanced the NLO response which assures the use of respective complexes in designing of building blocks for future optics.

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The important role of superalkalis on the static first hyperpolarizabilities of new electrides: Theoretical investigation on superalkali-doped hexamethylenetetramine (HMT)

Cited by 27 publications

References 70 publications

The Influence of Alkali metals Interaction with Al/P‐Substituted BN Nanosheets on Their Electronic and Nonlinear Optical Properties: A DFT Theoretical Study

The Influence of Alkali metals Interaction with Al/P‐Substituted BN Nanosheets on Their Electronic and Nonlinear Optical Properties: A DFT Theoretical Study

Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study

Outstanding NLO response of K₃O@thia[n]circulenes; a DFT and molecular dynamics perspective

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The important role of superalkalis on the static first hyperpolarizabilities of new electrides: Theoretical investigation on superalkali-doped hexamethylenetetramine (HMT)

Cited by 27 publications

References 70 publications

The Influence of Alkali metals Interaction with Al/P‐Substituted BN Nanosheets on Their Electronic and Nonlinear Optical Properties: A DFT Theoretical Study

The Influence of Alkali metals Interaction with Al/P‐Substituted BN Nanosheets on Their Electronic and Nonlinear Optical Properties: A DFT Theoretical Study

Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study

Outstanding NLO response of K3O@thia[n]circulenes; a DFT and molecular dynamics perspective

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Outstanding NLO response of K₃O@thia[n]circulenes; a DFT and molecular dynamics perspective