scispace - formally typeset
Journal ArticleDOI: 10.1016/J.JMGM.2021.107867

DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications.

04 Mar 2021-Journal of Molecular Graphics & Modelling (Elsevier)-Vol. 105, pp 107867-107867
Abstract: The geometric, electronic and nonlinear properties of exohedral and endohedral single and multiple alkali metal (Li, Na and K) atom doped C24 fullerene are studied. First, the most stable orientations at the most stable spin state are evaluated. Complexes with odd metal atoms are stable at doublet spin state and complexes with even number of metal atoms are stable at singlet spin state. Thermodynamic analysis shows that Li4C24 among all complexes with highest thermodynamic stability has interaction energy of −190.78 kcal mol−1. The energy gaps (GH-L) are fairly reduced in single and multi-doped cages, and the lowest energy gap is observed for K4C24 complex. NBO analysis is performed to validate the charge transfer from alkali metal toward C24. The largest amount of charge (0.95 |e|) transfer is monitored in exohedral K2C24 complex where the highest charge transfer is for potassium (K) metal. Total density of states (TDOS) spectra of doped complexes justify the involvement of alkali metals and nanocage in new HOMO formation for the excess electrons. First hyperpolarizability is descriptor of NLO properties of single and multi-doped complexes are calculated. It is observed that doping of alkali metal atoms (Li, Na and K) greatly enhances the first hyperpolarizability. Among all the complexes of C24, Na3C24 shows the highest hyperpolarizability value of 2.74 × 105 au. The results of this study are a guideline for the computational designing of highly efficient and thermodynamically stable complexes for the optical and optoelectronic technologies.

... read more

Topics: Hyperpolarizability (59%), Spin states (55%), Density functional theory (53%) ... read more
Citations
  More

5 results found


Journal ArticleDOI: 10.1016/J.MOLSTRUC.2020.129451
Iqbal Azad1, Tahmeena Khan1, Rumana Ahmad, Azhar Kamal1  +2 moreInstitutions (1)
Abstract: A new and efficient green grinding-based catalyst free Knoevenagel condensation of aldehydes/ketones and malononitrile for the rapid preparation of twelve malononitrile derivatives (C1-C12) is proposed. Characterization of the derivatives was done by 1H NMR, 13C NMR, IR, elemental and mass spectral analyses. Quantum chemical calculations were performed by DFT/B3LYP/6-31G(d,p) method. The experimental and theoretical spectra were found to be in good agreement with each other. Natural bond order (NBO) calculations were also performed to calculate the natural atomic charges at atomic sites. The present study also involved study of the intramolecular charge transfer (ICT) interactions and the non-linear optical (NLO) properties. Critical drug character assessment parameters like metabolic transformation, druglikeness, ADMET (absorption, distribution, metabolism and excretion) and toxicological analyses of the synthesized malononitrile derivatives were also performed. Molecular docking studies were performed against two target proteins viz. tyrosine-protein kinase (HCK) and ribonucleoside diphosphate reductase (RR). The synthesized malononitrile derivatives were also evaluated for their anticancer activity against the triple negative breast cancer (TNBC) cell line (MDA-MB-231) while their antibacterial potential was tested against S. aureus and E. coli.

... read more

Topics: Malononitrile (62%), Knoevenagel condensation (52%), Druglikeness (51%)

2 Citations


Journal ArticleDOI: 10.1142/S0218863520500046
Abstract: In this study, density functional theory is used to examine the electronic and nonlinear optical properties of a narrative class boron nitride (B12N12) doped with super alkali OLi3. From the comput...

... read more

Topics: Boron nitride (56%), Hyperpolarizability (54%)

2 Citations


Journal ArticleDOI: 10.1016/J.COMPTC.2021.113386
Naveen Kosar1, H. M. Tahir2, Khurshid Ayub2, Mazhar Amjad Gilani2  +2 moreInstitutions (3)
Abstract: Geometrics, electronic, optical and nonlinear properties of even number (2, 4, 6) alkaline earth metal atoms (AEM) doped C20 nanocluster are analyzed through density functional theory (DFT) calculations. The interaction of even number of AEM with C20 surface is highly exothermic. Among all doped Mn@C20 (M = Be, Mg and Ca, n = 2, 4 and 6) nanoclusters, Be6@C20 shows highest binding energy of −241.18 kcal/mol. In all AEM-doped nanoclusters, the HOMO-LUMO (GH-L) gap is effectively reduced which reflects the change in conducting properties. The lowest GH-L (0.82 eV) is observed for Ca6@C20 nanocluster. The involvement of metal atoms with nanocluster is further confirmed through density of states (DOS) spectral analysis. First hyperpolarizability (βo) is calculated to analyze the NLO response of all considered doped nanoclusters. It is observed that the doping of even number of first three AEM significantly increased the first hyperpolarizability (βo). Ca2@C20 shows the highest hyperpolarizability value (5.86 × 104 au) compared to all other nanoclusters.

... read more


Journal ArticleDOI: 10.1016/J.MSSP.2021.106269
Naveen Kosar1, H. M. Tahir2, Khurshid Ayub2, Mazhar Amjad Gilani2  +2 moreInstitutions (3)
Abstract: Electronic, optical and nonlinear (NLO) optical properties of Na and K (single and multiple) doped C20 fullerene are investigated via density functional theory (DFT) methods. It is observed that the exohedral interaction of single and multi-doped (Na & K) with the C20 surface is highly exothermic, whereas endohedral interaction is highly endothermic (energetically non-favorable). Among all single and multi-doped complexes of C20, K6@C20 shows the highest thermodynamic stability having interaction energy of −131.76 kcal mol-1. The HOMO-LUMO energy gaps are effectively reduced, and this reduction is more prominent in multi-doped complexes compared to single atom doped complexes. TDOS plots of all doped complexes confirmed the involvement of metal atoms with C20 in newly generated HOMO orbitals. First hyperpolarizability analysis revealed the NLO response of newly designed single and multi-doped complexes. It is observed that the doping of multiple atoms of metals (Na & K) significantly increased the first hyperpolarizability (βo), directly related with the NLO response. Among all considered Na and K complexes of C20 fullerene, K5@C20 has the highest hyperpolarizability value i.e. 1.88×105 a.u.

... read more


Open accessJournal ArticleDOI: 10.1021/ACSOMEGA.1C04349
Sunaina Wajid1, Naveen Kosar2, Faizan Ullah1, Mazhar Amjad Gilani1  +3 moreInstitutions (3)
29 Oct 2021-
Abstract: In this report, the geometric and electronic properties and static and dynamic hyperpolarizabilities of alkali metal-doped C6O6Li6 organometallics are analyzed via density functional theory methods. The thermal stability of the considered complexes is examined through interaction energy (Eint) calculations. Doping of alkali metal derives diffuse excess electrons, which generate the electride characteristics in the respective systems (electrons@complexant, e-@M@C6O6Li6, M = Li, Na, and K). The electronic density shifting is also supported by natural bond orbital charge analysis. These electrides are further investigated for their nonlinear optical (NLO) responses through static and dynamic hyperpolarizability analyses. The potassium-doped C6O6Li6 (K@C6O6Li6) complex has high values of second- (βtot = 2.9 × 105 au) and third-order NLO responses (γtot = 1.6 × 108 au) along with a high refractive index at 1064 nm, indicating that the NLO response of the corresponding complex increases at a higher wavelength. UV-vis absorption analysis is used to confirm the electronic excitations, which occur from the metal toward C6O6Li6. We assume that these newly designed organometallic electrides can be used in optical and optoelectronic fields for achieving better second-harmonic-generation-based NLO materials.

... read more

Topics: Electride (55%), Hyperpolarizability (52%), Density functional theory (51%) ... read more
References
  More

60 results found


Journal ArticleDOI: 10.1038/318162A0
01 Nov 1985-Nature
Abstract: During experiments aimed at understanding the mechanisms by which long-chain carbon molecules are formed in interstellar space and circumstellar shells1, graphite has been vaporized by laser irradiation, producing a remarkably stable cluster consisting of 60 carbon atoms. Concerning the question of what kind of 60-carbon atom structure might give rise to a superstable species, we suggest a truncated icosahedron, a polygon with 60 vertices and 32 faces, 12 of which are pentagonal and 20 hexagonal. This object is commonly encountered as the football shown in Fig. 1. The C60 molecule which results when a carbon atom is placed at each vertex of this structure has all valences satisfied by two single bonds and one double bond, has many resonance structures, and appears to be aromatic. Before 1985, it was generally accepted that elemental carbon exists in two forms, or allotropes: diamond and graphite. Then, Kroto et al. identified the signature of a new, stable form of carbon that consisted of clusters of 60 atoms. They called this third allotrope of carbon 'buckminsterfullerene', and proposed that it consisted of polyhedral molecules in which the atoms were arrayed at the vertices of a truncated icosahedron. In 1990, the synthesis of large quantities of C60 [see Nature 347, 354–358 (1990)] confirmed this hypothesis.

... read more

Topics: Borospherene (61%), Allotropes of carbon (60%), C70 fullerene (59%) ... read more

12,456 Citations


Open accessJournal ArticleDOI: 10.1038/NCOMMS9679
Abstract: Nature Communications 5, Article number: 3619 (2014); Published 10 April 2014; Updated 14 October 2015 In Figure 7 of this Article, western blots presenting GAPDH loading controls in panels c and h were inadvertently duplicated from those in Fig. 6a and the upper section of Fig. 2a, respectively. The correct version of Figure 7 appears below.

... read more

630 Citations


Open accessJournal Article
01 Jan 1991-Chemical Reviews

582 Citations


Journal ArticleDOI: 10.1021/AR00015A009
Abstract: In this account, the emphasis is on the high electron affinity of buckminsterfullerene, where reductions, nucleophilic additions, and oxidative additions of low-valent transition metals are considered as the sole avenues to fullerene C[sub 60] functionalization and modification. However, it should be mentioned that electrophilic additions have also been reported.

... read more

516 Citations