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Graphene-size-tuned mechanical serration behaviors in nanocarbons EI Scopus
期刊论文 | 2019 , 162 , 116-125 | Acta Materialia
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Abstract :

Two vastly different types of load-displacement responses observed in graphitic nanostructures under nano-compression are compared in terms of serration behaviors. Different from commonly encountered linear/nonlinear elastic deformation, a periodic serration behavior related to plastic flow is observed in amorphous carbon nanospheres. The true stress-strain relation exhibits a sole feature of type C serration, and comprehensive statistical, dynamical and fractal analyses further demonstrate a chaotic characteristic of dynamics for those serration events. When entering a quasi-steady flow stage, the elastic stress in each serration event could maintain a relatively stable level near ∼135 MPa, very close to the interlayer shear stress (ISS) of single crystalline graphite (∼140 MPa). This finding indicates the dependence of shear deformation on weak van der Waals interaction (elastic constant C44), instead of other structural factors associated with high elastic constants of graphite cells. Based on the experimental results, a microscale ISS-driven shearing mechanism is proposed. The local flexibility induced by small graphene lamellas may facilitate interfacial slip between neighboring domains with commensurate contact. Such slip mode may be responsible for the mechanical serration phenomenon in graphitic materials. © 2018 Acta Materialia Inc.

Keyword :

Carbon and graphite Chaotic characteristics Flow properties Graphitic materials Load-displacement response Shearing mechanisms Single-crystalline Van Der Waals interactions

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GB/T 7714 Li, Bo , Nan, Yanli , Zhao, Xiang et al. Graphene-size-tuned mechanical serration behaviors in nanocarbons [J]. | Acta Materialia , 2019 , 162 : 116-125 .
MLA Li, Bo et al. "Graphene-size-tuned mechanical serration behaviors in nanocarbons" . | Acta Materialia 162 (2019) : 116-125 .
APA Li, Bo , Nan, Yanli , Zhao, Xiang , Zhang, Peng , Song, Xiaolong . Graphene-size-tuned mechanical serration behaviors in nanocarbons . | Acta Materialia , 2019 , 162 , 116-125 .
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La-La bonded dimetallofullerenes [La-2@C-2n](-): species for stabilizing C-2n (2n=92-96) besides La2C2@C-2n SCIE PubMed Scopus
期刊论文 | 2018 , 20 (21) , 14671-14678 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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Abstract :

Recent reports pointed out that the formal La2C2n (2n = 92-106) series can exist stably as carbide cluster metallofullerenes (CCMFs) La2C2@C2n-2 with their successful crystallographic characterization. Herein, we suggest that the corresponding dimetallofullerenes (di-EMFs) La-2@C-2n possessing the lowest potential energies are also plausible candidates because of their favorability in statistical thermodynamics. This can be demonstrated in our present theoretical investigations on La2C94 and previously reported other La2C2n (2n = 92, 96-100) series by density functional theory calculations and statistical mechanics analyses. Nevertheless, it was noted that these thermodynamically favorable La-2@C-2n isomers turned out to be kinetically unstable radicals due to the presence of one unpaired electron on the carbon cage, making them missing fullerenes and difficult to be captured in their pristine forms, except for the experimentally obtained La-2@D-5(450)-C-100 that has no unpaired electron. Such kinetic instability could be modified by electron reduction (the products were denoted as [La-2@C-2n](-)) or other similar exterior functionalization with CF3 and benzyl radicals, resulting in La-La bonded and paramagnetic species capable of being captured. On the basis of these approaches, carbon cages D-3(85)-C-92, C-s(120)-C-94, D-2(186)-C-96, and C-2(157)-C-96 are predicted to be feasibly captured as both pristine CCMF species and electron reduced di-EMF derivatives.

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GB/T 7714 Li, Qiao-Zhi , Zheng, Jia-Jia , He, Ling et al. La-La bonded dimetallofullerenes [La-2@C-2n](-): species for stabilizing C-2n (2n=92-96) besides La2C2@C-2n [J]. | PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 2018 , 20 (21) : 14671-14678 .
MLA Li, Qiao-Zhi et al. "La-La bonded dimetallofullerenes [La-2@C-2n](-): species for stabilizing C-2n (2n=92-96) besides La2C2@C-2n" . | PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20 . 21 (2018) : 14671-14678 .
APA Li, Qiao-Zhi , Zheng, Jia-Jia , He, Ling , Nagase, Shigeru , Zhao, Xiang . La-La bonded dimetallofullerenes [La-2@C-2n](-): species for stabilizing C-2n (2n=92-96) besides La2C2@C-2n . | PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 2018 , 20 (21) , 14671-14678 .
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Unmasking the Optimal Isomers of Ti2C84: Ti2C2@C-82 Instead of Ti-2@C-84 EI SCIE Scopus
期刊论文 | 2018 , 122 (24) , 13148-13155 | JOURNAL OF PHYSICAL CHEMISTRY C
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Abstract :

Up to now, the controversies over the stable structures of endohedral di-metallofullerenes M2Cn, whether M-2@C-n, or M2C2@Cn-2, have continued ceaselessly. Herein, to disclose the optimal structures of Ti2C84, density functional theory combined with statistical thermodynamic analysis is performed in detail and it turns out that isolated pentagon rule C-82 with Ti2C2 inserted wins overwhelmingly and performs close-shell electronic structure after our detailed analysis. Furthermore, the stimulation of UV vis NIR absorption spectra of thermodynamics preferred isomers under polarizable continuum models shows better accordance to the experimental spectra to reconfirm our result again. And C-13 NMR spectra of three more stable isomers are performed for further investigations on geometry structures. Last but not least, the electronic structures and various interactions of thermodynamically optimum structures are further revealed.

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GB/T 7714 Zhao, Yaoxiao , Li, Mengyang , Zhao, Ruisheng et al. Unmasking the Optimal Isomers of Ti2C84: Ti2C2@C-82 Instead of Ti-2@C-84 [J]. | JOURNAL OF PHYSICAL CHEMISTRY C , 2018 , 122 (24) : 13148-13155 .
MLA Zhao, Yaoxiao et al. "Unmasking the Optimal Isomers of Ti2C84: Ti2C2@C-82 Instead of Ti-2@C-84" . | JOURNAL OF PHYSICAL CHEMISTRY C 122 . 24 (2018) : 13148-13155 .
APA Zhao, Yaoxiao , Li, Mengyang , Zhao, Ruisheng , Zhao, Pei , Yuan, Kun , Li, Qiaozhi et al. Unmasking the Optimal Isomers of Ti2C84: Ti2C2@C-82 Instead of Ti-2@C-84 . | JOURNAL OF PHYSICAL CHEMISTRY C , 2018 , 122 (24) , 13148-13155 .
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Pressure and Photoinduced Phase Transitions of Elemental Sulfur Confined by Open-End Single-Wall Carbon Nanohorns EI SCIE Scopus
期刊论文 | 2018 , 122 (12) , 6976-6983 | JOURNAL OF PHYSICAL CHEMISTRY C
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Confined molecules in tubular nanospaces of nanocarbons, for example, carbon nanotubes and nanohorns (CNHs), lead to extraordinary behavior and properties different from their bulk analogues. Here, we investigated the confinement effect of CNHs on high-pressure elastic and vibrational properties of sulfur via the diamond anvil cell technique. X-ray diffraction measurements up to 40 GPa demonstrate two phase transitions of S-I -> amorphous -> S-II. A fit of equation of state yields a bulk modulus of similar to 24.8 GPa, about 70% higher than that of soft sulfur. Different from previous Raman studies, laser with red light wavelength (694.8 nm) and high laser density (similar to 2 mu W mu m(-2)) was employed under the threshold for generating C-S bonds. We observed a similar photoinduced transition of S-I to amorphous sulfur at 4-6 GPa compared to the results taken from blue and green light excitation and low laser density (e.g., <28 mu W mu m(-2)), showing enhanced photothermal stability of sulfur by the aid of single-wall CNHs.

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GB/T 7714 Li, Bo , Nan, Yanli , Hu, Yun et al. Pressure and Photoinduced Phase Transitions of Elemental Sulfur Confined by Open-End Single-Wall Carbon Nanohorns [J]. | JOURNAL OF PHYSICAL CHEMISTRY C , 2018 , 122 (12) : 6976-6983 .
MLA Li, Bo et al. "Pressure and Photoinduced Phase Transitions of Elemental Sulfur Confined by Open-End Single-Wall Carbon Nanohorns" . | JOURNAL OF PHYSICAL CHEMISTRY C 122 . 12 (2018) : 6976-6983 .
APA Li, Bo , Nan, Yanli , Hu, Yun , Zhao, Xiang , Song, Xiaolong , Li, Haining et al. Pressure and Photoinduced Phase Transitions of Elemental Sulfur Confined by Open-End Single-Wall Carbon Nanohorns . | JOURNAL OF PHYSICAL CHEMISTRY C , 2018 , 122 (12) , 6976-6983 .
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Sc2O@C-s(126339)-C-92: Di-scandium oxide cluster encapsulated into a large fullerene cage EI SCIE Scopus
期刊论文 | 2018 , 698 , 77-84 | CHEMICAL PHYSICS LETTERS
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Abstract :

The geometric, electronic structure and thermodynamic stability of Sc2O@C-92 has been characterized by using hybrid density functional theory calculations combined with statistical thermodynamic analyses. Results indicate that the isolated pentagon rule (IPR) isomers Sc2O@C-s(126339)-C-92, Sc2O@C-1(126367)-C-92 and Sc2O@C-1(126390)-C-92 are favorable. Noteworthy, it is the first time to declare that fullerene isomer Cs(126339)-C-92 could be considered as the suitable cage to encapsulate metallic cluster. The electronic properties of these three isomers were performed with frontier molecular orbital (HOMO and LUMO) analyses and bond order calculations. Finally, C-13 NMR and UV-vis-NIR spectra were simulated to provide valuable information for future experiments. (C) 2018 Elsevier B.V. All rights reserved.

Keyword :

Fullerene Electronic properties Hybrid density functional theory Thermodynamic

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GB/T 7714 Gu, Yong-Xin , Li, Qiao-Zhi , Li, De-Huai et al. Sc2O@C-s(126339)-C-92: Di-scandium oxide cluster encapsulated into a large fullerene cage [J]. | CHEMICAL PHYSICS LETTERS , 2018 , 698 : 77-84 .
MLA Gu, Yong-Xin et al. "Sc2O@C-s(126339)-C-92: Di-scandium oxide cluster encapsulated into a large fullerene cage" . | CHEMICAL PHYSICS LETTERS 698 (2018) : 77-84 .
APA Gu, Yong-Xin , Li, Qiao-Zhi , Li, De-Huai , Zhao, Rui-Sheng , Zhao, Xiang . Sc2O@C-s(126339)-C-92: Di-scandium oxide cluster encapsulated into a large fullerene cage . | CHEMICAL PHYSICS LETTERS , 2018 , 698 , 77-84 .
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Insight into the thermodynamically preferred V3N@I-h(31924)-C-80 and acknowledged VxSc3-xN@I-h(31924)-C-80 (x=0, 1 and 2) EI SCIE Scopus
期刊论文 | 2018 , 132 , 312-322 | CARBON
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Abstract :

Very recently, the endohedral clusterfullerenes VxSc3-xN@C-80 (x = 1 and 2) have been successfully prepared. Herein, the novel entire family of VxSc3-xN@C-80 (x = 0, 1, 2 and 3) were systematically investigated via density functional theory combined with statistical thermodynamics methods. The isomer of I-h(31924)-C-80 was unambiguously proved as the most suitable hollow cage to entrap the clusters VxSc3-xN (x = 0, 1, 2 and 3) at the range of endohedral fullerenes form-temperature through statistical thermodynamics analysis considering the influence of entropy-enthalpy. Both the interaction between cluster, VxSc3-xN (x = 0, 1, 2 and 3), and empty cage I-h(31924)-C-80 and electronic properties of VxSc3-xN@I-h(31924)-C-80 (x = 0, 1, 2 and 3) were explored. IR and Raman spectra of VxSc3-xN@I-h(31924)-C-80 (x = 0, 1, 2 and 3) were simulated to distinguish the different structure of these isomers. The Raman absorption spectra of the vibration of inner moieties showed a similar strength interactions between each inner moiety and I-h(31924)-C-80. The possibility of existence for V3N@I-h(31924)-C-80 is strongly supported by thermodynamic and chemical stability. It is believed that this work will provide valuable information to further explorations of VxSc3-xN@I-h(31924)-C-80 (x = 0, 1, 2 and 3) in experiments and applications. (c) 2018 Elsevier Ltd. All rights reserved.

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GB/T 7714 Li, Mengyang , Zhao, Yaoxiao , Yuan, Kun et al. Insight into the thermodynamically preferred V3N@I-h(31924)-C-80 and acknowledged VxSc3-xN@I-h(31924)-C-80 (x=0, 1 and 2) [J]. | CARBON , 2018 , 132 : 312-322 .
MLA Li, Mengyang et al. "Insight into the thermodynamically preferred V3N@I-h(31924)-C-80 and acknowledged VxSc3-xN@I-h(31924)-C-80 (x=0, 1 and 2)" . | CARBON 132 (2018) : 312-322 .
APA Li, Mengyang , Zhao, Yaoxiao , Yuan, Kun , Zhao, Ruisheng , Zhao, Pei , Zhao, Xiang . Insight into the thermodynamically preferred V3N@I-h(31924)-C-80 and acknowledged VxSc3-xN@I-h(31924)-C-80 (x=0, 1 and 2) . | CARBON , 2018 , 132 , 312-322 .
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Unexpected diverseness on electronic density and bonding behaviours for Sc2X@C-2v(63751)-C-86 and Sc2X@C-1(63755)-C-86(X = S and 0) EI SCIE Scopus
期刊论文 | 2018 , 707 , 93-100 | CHEMICAL PHYSICS LETTERS
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Decisive investigations on stabilities of Sc2O@C-86 and Sc2S@C-86 isomers were carried out via density functional theory with statistical thermodynamic method. Sc-2 X@C-2v(63751)-C-86 and Sc2X@C-1(63755)-C-86(X = O and S), observing isolated pentagon rules, were confirmed as thermodynamically preferred isomers within fullerene-formation temperature. Particularly, it is the first time to acknowledge C1( )63755)-C(86 )as host for encapsulating Sc2X (X = 0 and S), herein. Interactions between Sc and nonmetal atoms in Sc2X@C-2v (63751)-C-86 and Sc2X@C-1(63755)-C-86(X = O and S) were specifically explored. Importantly, characteristics and electron density ellipticity for independent X-Sc (X = O and S) bonds and their bonding paths performed clear distinction due to weak intramolecular interaction. (C) 2018 Elsevier B.V. All rights reserved.

Keyword :

Interplay between non-metal and metal atoms Endohedral clusterfullerenes Thermodynamic stabilities

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GB/T 7714 Li, Meng-Yang , Cui, Jin-Bo , Zhao, Yao-Xiao et al. Unexpected diverseness on electronic density and bonding behaviours for Sc2X@C-2v(63751)-C-86 and Sc2X@C-1(63755)-C-86(X = S and 0) [J]. | CHEMICAL PHYSICS LETTERS , 2018 , 707 : 93-100 .
MLA Li, Meng-Yang et al. "Unexpected diverseness on electronic density and bonding behaviours for Sc2X@C-2v(63751)-C-86 and Sc2X@C-1(63755)-C-86(X = S and 0)" . | CHEMICAL PHYSICS LETTERS 707 (2018) : 93-100 .
APA Li, Meng-Yang , Cui, Jin-Bo , Zhao, Yao-Xiao , Zhao, Pei , Li, Qiao-Zhi , Zhao, Xiang . Unexpected diverseness on electronic density and bonding behaviours for Sc2X@C-2v(63751)-C-86 and Sc2X@C-1(63755)-C-86(X = S and 0) . | CHEMICAL PHYSICS LETTERS , 2018 , 707 , 93-100 .
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Theoretical Insights into Monometallofullerene Th@C-76: Strong Covalent Interaction between Thorium and the Carbon Cage SCIE PubMed Scopus
期刊论文 | 2018 , 57 (6) , 2961-2964 | INORGANIC CHEMISTRY
WoS CC Cited Count: 1
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Th@C-76 has been studied by density functional theory combined with statistical mechanics calculations. The results reveal that Th@T-d(19151)-C-76 satisfying the isolated pentagon rule possesses the lowest energy. Nevertheless, considering the enthalpy entropy interplay, Th@C-1(17418)-C-76 with one pair of adjacent pentagons is thermodynamically favorable at elevated temperatures, which is reported for the first time. The bonding critical points in both isomers were analyzed to disclose covalent interactions between the inner Th and cages. In addition, the Wiberg bond orders of M-C bonding in different endohedral metallofullerenes (EMFs) were investigated to prove stronger covalent interactions of Th-C in Th-based EMFs.

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GB/T 7714 Zhao, Pei , Zhao, Xiang , Ehara, Masahiro . Theoretical Insights into Monometallofullerene Th@C-76: Strong Covalent Interaction between Thorium and the Carbon Cage [J]. | INORGANIC CHEMISTRY , 2018 , 57 (6) : 2961-2964 .
MLA Zhao, Pei et al. "Theoretical Insights into Monometallofullerene Th@C-76: Strong Covalent Interaction between Thorium and the Carbon Cage" . | INORGANIC CHEMISTRY 57 . 6 (2018) : 2961-2964 .
APA Zhao, Pei , Zhao, Xiang , Ehara, Masahiro . Theoretical Insights into Monometallofullerene Th@C-76: Strong Covalent Interaction between Thorium and the Carbon Cage . | INORGANIC CHEMISTRY , 2018 , 57 (6) , 2961-2964 .
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Deciphering the Role of Long-Range Interaction in Endohedral Metallofullerenes: A Revisit to Sc2C70 EI SCIE Scopus
期刊论文 | 2017 , 121 (37) , 20481-20488 | JOURNAL OF PHYSICAL CHEMISTRY C | IF: 4.484
WoS CC Cited Count: 1
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Structure elucidation is a vital step to study endohedral metallofullerene (EMF), and theoretical investigation is a useful complementary way to elucidate structures of EMFs. However, our recent work exposed that density functional theory (DFT) methods without long-range corrections are prone to overestimate energies of Sc2C2@C-72 isomers. In this work, the role of long-range interaction in energy estimation of EMFs was rigorously investigated by comparing energies and interaction energies of Sc2C70 and La2C96 series with wB97XD, M06-2X, B3LYP, and PBE0 methods, and it was disclosed that long-range interaction is ubiquitously imperative for metal cluster fullerenes and conventional metallofullerenes whose cages are absent of adjacent pentagon pair(s). Meanwhile, thermodynamic stabilities of the controversial Sc2C70 series were thoroughly investigated, and Sc2C2@C-2v(6073)-C68 with the highest abundance on the temperature range of EMF formation instead of Sc-2@C-2v(7854)-C-70 was confirmed to be the experimentally isolated Sc2C70 isomer by DFT calculations combined with statistical mechanics and simulated UV-vis-NIR spectra. This work could provide instructive guidelines on structure elucidation of EMFs and investigation of reactivity of EMFs.

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GB/T 7714 Zhao, Ruisheng , Yuan, Kun , Zhao, Shengdun et al. Deciphering the Role of Long-Range Interaction in Endohedral Metallofullerenes: A Revisit to Sc2C70 [J]. | JOURNAL OF PHYSICAL CHEMISTRY C , 2017 , 121 (37) : 20481-20488 .
MLA Zhao, Ruisheng et al. "Deciphering the Role of Long-Range Interaction in Endohedral Metallofullerenes: A Revisit to Sc2C70" . | JOURNAL OF PHYSICAL CHEMISTRY C 121 . 37 (2017) : 20481-20488 .
APA Zhao, Ruisheng , Yuan, Kun , Zhao, Shengdun , Ehara, Masahiro , Nagase, Shigeru , Poblet, Josep M. et al. Deciphering the Role of Long-Range Interaction in Endohedral Metallofullerenes: A Revisit to Sc2C70 . | JOURNAL OF PHYSICAL CHEMISTRY C , 2017 , 121 (37) , 20481-20488 .
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Formation of Stone-Wales edge: Multistep reconstruction and growth mechanisms of zigzag nanographene EI SCIE PubMed Scopus
期刊论文 | 2017 , 38 (26) , 2241-2247 | JOURNAL OF COMPUTATIONAL CHEMISTRY | IF: 3.221
WoS CC Cited Count: 1
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Although the existence of Stone-Wales (5-7) defect at graphene edge has been clarified experimentally, theoretical study on the formation mechanism is still imperfect. In particular, the regioselectivity of multistep reactions at edge (self-reconstruction and growth with foreign carbon feedstock) is essential to understand the kinetic behavior of reactive boundaries but investigations are still lacking. Herein, by using finite-sized models, multistep reconstructions and carbon dimer additions of a bared zigzag edge are introduced using density functional theory calculations. The zigzag to 5-7 transformation is proved as a site-selective process to generate alternating 5-7 pairs sequentially and the first step with largest barrier is suggested as the rate-determining step. Conversely, successive C-2 insertions on the active edge are calculated to elucidate the formation of 5-7 edge during graphene growth. A metastable intermediate with a triple sequentially fused pentagon fragment is proved as the key structure for 5-7 edge formation. (c) 2017 Wiley Periodicals, Inc.

Keyword :

graphene zigzag edge C-2 addition reconstruction density functional theory

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GB/T 7714 Dang, Jing-Shuang , Wang, Wei-Wei , Zheng, Jia-Jia et al. Formation of Stone-Wales edge: Multistep reconstruction and growth mechanisms of zigzag nanographene [J]. | JOURNAL OF COMPUTATIONAL CHEMISTRY , 2017 , 38 (26) : 2241-2247 .
MLA Dang, Jing-Shuang et al. "Formation of Stone-Wales edge: Multistep reconstruction and growth mechanisms of zigzag nanographene" . | JOURNAL OF COMPUTATIONAL CHEMISTRY 38 . 26 (2017) : 2241-2247 .
APA Dang, Jing-Shuang , Wang, Wei-Wei , Zheng, Jia-Jia , Nagase, Shigeru , Zhao, Xiang . Formation of Stone-Wales edge: Multistep reconstruction and growth mechanisms of zigzag nanographene . | JOURNAL OF COMPUTATIONAL CHEMISTRY , 2017 , 38 (26) , 2241-2247 .
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