on the structure and relative stability of c50 fullerenes

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C36 fullerenes and quasi-fullerenes computational search on the structure and relative stability of c50 fullerenes

Jul 03, 1998Fullerenes are formed at high temperatures and hence, entropy effects are relevant and should be respected. Fig. 2 presents the SAM1 computed temperature dependencies of the relative concentrations of the ten selected C 36 low-energy isomers. The structure lowest in energy (D 2d) remains the most populated until a temperature of almost 5000 K.However, already at around a Cited by 19Publish Year 2006Author Wei Quan Tian, Ji Kang Feng, Yan Alexander Wang, Yuriko AokiFullerene C 50 Sphericity takes over, not strain on the structure and relative stability of c50 fullerenesThe results show that neutral fullerenes with a magic number of atoms, namely C32, C50, C60 and C70, have the largest stability against ionization and C2 evaporation.Cited by 20Publish Year 2010Author Hongcun Bai, Ruiying Du, Weiye Qiao, Yuanhe HuangFullerene C50 Sphericity takes over, not strain on the structure and relative stability of c50 fullerenesMay 17, 2005The fact that the most spherical C 50 is also the most stable structure is compatible with the 2(l + 1) 2 rule, since the latter is only strictly valid

Cited by 61Publish Year 2005Author Sergio Díaz-Tendero, Manuel Alcamí, Fernando MartínSearch for suitable approximation methods for fullerene on the structure and relative stability of c50 fullerenes

on the prediction of relative stability of fullerence isomers. Because of their similar sizes and the non-IPR nature of the fullerenes from C 50 to C 68 and the relatively small number of isomers of C 50,C 50 is chosen as the rst test system for the studies of fullerenes from C 50 to C 68. Because C 60 and C 70 a Author to whom correspondence should be addressed. Fax 81-92-583-Cited by 63Publish Year 1994Author T. Wakabayashi, K. Kikuchi, S. Suzuki, H. Shiromaru, Y. AchibaSome results are removed in response to a notice of local law requirement. For more information, please see here.Structures, stabilities and electronic properties of C50 on the structure and relative stability of c50 fullerenesDec 15, 2010The dumbbell-shaped dimers constructed from C 50 cages are investigated using self-consistent field molecular orbital method based on density functional theory. Our study focuses on the structures, stabilities, electronic and vibrational properties of the C 50 dumbbell-shaped dimers. It is found that the stability of these C 50 dimers is related to bonding positions and linking patterns.Cited by 63Publish Year 2005Author Xiang ZhaoOn the Structure and Relative Stability of C 50 Fullerenes on the structure and relative stability of c50 fullerenesRequest PDF On the Structure and Relative Stability of C 50 Fullerenes The complete set of 271 classical fullerene isomers of C50 has been studied by full geometry optimizations at the on the structure and relative stability of c50 fullerenes

Cited by 63Publish Year 2005Author Xiang ZhaoOn the Structure and Relative Stability of C50 Fullerenes on the structure and relative stability of c50 fullerenes

Feb 24, 2005Structures, stabilities and electronic properties of C50 dimers. Journal of Molecular Structure THEOCHEM 2010, 961 (1-3) , 42-47. DOI 10.1016/j.theochem.2010.08.033. Li-Hua Gan, Jian-Qiang Zhao, Qun Hui. Nonclassical fullerenes with a Closed network growth of fullerenes Nature May 22, 2012The Stability of the fullerenes Cn, with n=C24, C28, C32, C36, C50, C60 and C70 . Nature 329 , 529531 (1987). ADS CAS Article Google ScholarComparative study of lower fullerenes doped with boron Jun 01, 2006Fig. 1(a) and (b) also shows the relative stability of C 60 upon doping. Notice that boron doping of C 60 has no major effect on H f.When 12 boron atoms are added, the molecule recovers part of the symmetry lost by the substitution process but still H f is higher, by 0.1 kcal per atom, than that of undoped C 60.Laser vaporization experiments for production of boron doped cages were carried on the structure and relative stability of c50 fullerenes

ELECTRONIC STRUCTURE AND STABILIZATION OF C60

Keywords fullerenes, actinides, ab initio methods, relativistic calculations, molecular structure, stability. 1. Introduction The earlier investigations of charged and neutral endohedral fullerenes [email protected] 28 (An = Th { Md) [1,2] as well as [email protected] 40 (An = Th { Md) [3] showed that some of theseFrontiers Changes in Structure and Reactivity of Ng2 on the structure and relative stability of c50 fullerenesFigure 1 shows the final structure obtained for Ng 2 @C 50, Ng 2 @C 60, and Ng 2 @C 70 with both top and side views. With a given fullerene, the binding mode is the same for different Ng 2 dimers, but for different fullerenes, as shown in Figure 1, the same Ng 2 dimer prefers to bind differently. This is not surprising either. This is because, for instance, C 70 is elongated so the dimer on the structure and relative stability of c50 fullerenesFrontiers Changes in Structure and Reactivity of Ng2 on the structure and relative stability of c50 fullerenesFigure 1 shows the final structure obtained for Ng 2 @C 50, Ng 2 @C 60, and Ng 2 @C 70 with both top and side views. With a given fullerene, the binding mode is the same for different Ng 2 dimers, but for different fullerenes, as shown in Figure 1, the same Ng 2 dimer prefers to bind differently. This is not surprising either. This is because, for instance, C 70 is elongated so the dimer on the structure and relative stability of c50 fullerenes

Fullerene C 50 Sphericity takes over, not strain on the structure and relative stability of c50 fullerenes

The results show that neutral fullerenes with a magic number of atoms, namely C32, C50, C60 and C70, have the largest stability against ionization and C2 evaporation.Fullerene C50 isomers Temperature-induced interchange of on the structure and relative stability of c50 fullerenesN2 - The species C50 is treated as a system composed of three local energy minima (D5h, D3, and C2v) found in recent modified neglect of diatomic overlap (MNDO) calculations. Although the D5h species corresponds to the deepest minimum it is the most stable structure only up to about 1390 K. Beyond this temperature the D3 species becomes on the structure and relative stability of c50 fullerenesMolecular Chromophore-DNA Architectures With Fullerenes on the structure and relative stability of c50 fullerenesSynthesis of a New Fullerene-2-deoxyuridine Conjugate and Its Optical Properties. In order to equip fullerenes with motifs for binding to DNA components, we synthesized the two modified fullerenes 1 and 2 (Figure 2).Fullerene 1 contains a positive charge at the methylated pyrrolidine moiety and therefore binds to DNA by pure electrostatic interactions.

On the Structure and Relative Stability of C50 Fullerenes on the structure and relative stability of c50 fullerenes

According to a newly reported experimental observation, the structural/energetic properties and relative stabilities of both critical isomers (D5h and D3) are analyzed along with the experimentally identified decachlorofullerene C50Cl10 of D5h symmetry. Some features of higher symmetry C50 nanotube-type isomers are also discussed.Optical excitation and absorption spectra of C50Cl10 on the structure and relative stability of c50 fullerenesAug 01, 2004Electronic structure of 1 to 2 nm diameter silicon core/shell nanocrystals surface chemistry, optical spectra, charge transfer, and doping. on the structure and relative stability of c50 fullerenes On the structure and relative stability of C50 fullerenes. Zhao X. J Phys Chem B, 109(11):5267-5272, 01 Mar 2005Pressure-Controlled Selective Isomer Formation of on the structure and relative stability of c50 fullerenesOn the Structure and Relative Stability of C50 Fullerenes. The Journal of Physical Chemistry B 2005 , 109 (11) , 5267-5272. DOI 10.1021/jp0452610.

Pressure-Controlled Selective Isomer Formation of on the structure and relative stability of c50 fullerenes

On the Structure and Relative Stability of C50 Fullerenes. The Journal of Physical Chemistry B 2005 , 109 (11) , 5267-5272. DOI 10.1021/jp0452610.STRUCTURE, STABILITY, AND ELECTRONIC PROPERTIES OF The recent development in understanding the structures, relative stability, and electronic properties of large fullerenes is reviewed. We describe an efficient scheme to generate the ground-state networks for fullerene clusters.Search for suitable approximation methods for fullerene on the structure and relative stability of c50 fullerenesIn the predictions of relative stability of C 50 isomers, PM3 is an efficient method in the first step for sorting out the most stable isomers. HCTH with 3-21G predicts very good geometries for C 50, similar to the performance of B 3 LYP 6 31 G (d).

Short-Pulse Lasers A Versatile Tool in Creating Novel on the structure and relative stability of c50 fullerenes

Request PDF Short-Pulse Lasers A Versatile Tool in Creating Novel Nano-/Micro-Structures and Compositional Analysis for Healthcare and Wellbeing Challenges on the structure and relative stability of c50 fullerenesSome results are removed in response to a notice of local law requirement. For more information, please see here.Some results are removed in response to a notice of local law requirement. For more information, please see here.Search for suitable approximation methods for fullerene on the structure and relative stability of c50 fullerenesHCTH with 3-21G basis set is found to be one of the best methods for fullerene structural prediction. In the predictions of relative stability of C-50 isomers, PM3 is an efficient method in the first step for sorting out the most stable isomers. HCTH with 3-21G predicts very good geometries for C-50, similar to the performance of B3LYP/6-31G(d).

Structure of Fullerenes - Carbon Nanotubes - Texas on the structure and relative stability of c50 fullerenes

11.4.1 Structure of C48 Fullerenes. A recent research has constructed 27 isomers for the C48 cage and these are shown in Fig. 11.12 (Wu et al. 2004). It is found that the most stable C48 structure has the smallest number of shared pentagonal bond (N55) and no squares and deltas, and all the reported structures are higher in energy.Structure, Stability, and Electronic Properties of Large on the structure and relative stability of c50 fullerenesThe recent development in understanding the structures, relative stability, and electronic properties of large fullerenes is reviewed. We describe an efficient scheme to generate the ground-state networks for fullerene clusters. Combining this scheme with quantum-mechanical total-energy calculations, the ground-state structures of fullerenes ranging from C<SUB>20</SUB> to C<SUB>100</SUB> have on the structure and relative stability of c50 fullerenesStructures and stabilities of asymmetric fullerene dimers on the structure and relative stability of c50 fullerenesThe molecular structure and the relative stability of asymmetric fullerene dimers were systematically investigated using density functional theory calculations. The most stable geometries for a directly-linked dimer of C 130 , and bridged dimers of C 130 O and C 131 were identified among several isomers by using a total energy comparison.

Structures, stabilities and electronic properties of C 50 on the structure and relative stability of c50 fullerenes

Ab initio quantum chemical methods at the HF/6-31G* and MP2/6-31G* levels of theory were applied to the investigation of the relative stability of two fullerene isomers of C50.Structures, stabilities and electronic properties of C50 on the structure and relative stability of c50 fullerenesDec 15, 2010It is found that the stability of these C 50 dimers is related to bonding positions and linking patterns. For the dimers by [2 + 2] cycloaddition, a simple rule is proposed to predict the stabilities of these additive products of fullerenes according to the environment around the CC bonds on the addition position. Moreover, higher thermodynamic stability is accompanied with larger Synthesis and Structure of Halogenated Fullerenes on the structure and relative stability of c50 fullerenesTitle:Synthesis and Structure of Halogenated Fullerenes VOLUME 16 ISSUE 9 Author(s):Sergey I. Troyanov and Erhard Kemnitz Affiliation:Chemistry Department, Moscow State University, Leninskie gory, 119991 Moscow, Russia. Keywords:Fullerenes, Fluorides, Chlorides, Bromides, Synthesis, Molecular structures Abstract:Halogenated fullerenes have been subjects of intensive investigations since the on the structure and relative stability of c50 fullerenes

The P Block Elements Part 2 Practically Study Material

The values for 2 nd, 3 rd and 4 th I.E. are even higher and correspond to the order:. IE 1 < IE 2 < IE 3 < IE 4. The reason behind increasing value of IE is the increasing charge on atom from IE 2 to IE 4 which attracts the electron with more strength towards them (coulomb attraction); hence more energy will be required.. 4) Electronegativity Electronegativity decreases from carbon to lead on the structure and relative stability of c50 fullerenesThe stability of the fullerenes C n , with n = 24, 28, 32 on the structure and relative stability of c50 fullerenesOct 08, 1987The rules yield cluster magic numbers consistent with observation and in particular predict that the fullerenes, C n for which n = 24, 28, 32, 36, 50, 60 and 70 should have enhanced stability on the structure and relative stability of c50 fullerenesTopological Efficiency Approach to Fullerene Stability on the structure and relative stability of c50 fullerenesRequest PDF Topological Efficiency Approach to Fullerene Stability-Case Study with C50 An innovative theoretical mechanism leading to the classification of the stability of fullerene isomers on the structure and relative stability of c50 fullerenes

Topology-Based Approach to Predict Relative Stabilities of on the structure and relative stability of c50 fullerenes

Here we present the theory, implementation, and applications of two simple topology-based models that allow one to predict the relative stability of charged and functionalized fullerenes without the need for quantum chemistry calculations (i) the charge stabilization index (CSI) model, based on the concepts of cage connectivity and frontier on the structure and relative stability of c50 fullerenesValence of D5h C50 Fullerene Request PDFA certain set of magic numbers has been predicted by Kroto [19] for fullerenes C n with n = 24, 28, 32, 36, 50, 60 and 70 that should present enhanced stability relative to other sizes. on the structure and relative stability of c50 fullerenesValence of D5h C50 fullerene. - Abstract - Europe PMCFeb 01, 2007Search for suitable approximation methods for fullerene structure and relative stability studies case study with C50. Tian WQ, Feng JK, Wang YA, Aoki Y. J Chem Phys, 125(9):094105, 01 Sep 2006 Cited by 9 articles PMID 16965070

fullerene Definition, Properties, Uses, & Facts Britannica

Fullerene, any of a series of hollow carbon molecules that form either a closed cage (buckyballs) or a cylinder (carbon nanotubes). The first fullerene was discovered in 1985 by Sir Harold W. Kroto, Richard E. Smalley, and Robert F. Curl, Jr., for which the trio won the 1996 Nobel Prize for Chemistry.

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