Conformational stability and rotational energy barrier of RC60–C60R dimers: hyperconjugation versus steric effect

Dabbagh, Hossein A.; Zamani, Mehdi; Mortaji, H.

doi:10.1007/s13738-011-0042-7

Cited by 9 publications

(6 citation statements)

References 96 publications

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“…). Recently, Dabbagh et al and others have reported large stabilization energy for antibonding interactions (π * → σ * , π * → π * , π * → LP * , LP * → σ * , and LP * → π * ). These orbitals have relatively high occupancy and their interactions are favored by energy and symmetry factors .…”

Section: Resultsmentioning

confidence: 99%

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Gas storage of simple molecules in boron oxide nanocapsules

Zamani

Dabbagh

Farrokhpour

2013

Int. J. Quantum Chem.

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The capability of the B20O30 nanocapsule to store H2, N2, CO, CO2, NH3, CH4, and Cl2 molecules on the outer surface and inside of the cage was investigated using Monte Carlo simulations, long‐range and dispersion corrected density functional theory, and Møller–Plesset second‐order perturbation theory. Also, Monte Carlo simulations were employed to investigate the adsorption behavior of larger number of guest molecules inserted into and onto the larger B80O120 and B20O30@B80O120 cages. Absolute localized molecular orbitals energy decomposition analysis was used to describe the nature of intermolecular interactions in these endohedral and exohedral complexes. It is found that the hydrogen and ammonia gases are diffused to the inside of spherical B20O30 capsule, while other guest molecules prefer to interact with the outer surface of spherical and pyramidal capsules. For B80O120, up to 26 H2 and 11–14 N2, CO, CO2, NH3, and CH4 molecules are stored inside the capsule. The residual molecules are adsorbed on the outer surface of nanocapsule. © 2013 Wiley Periodicals, Inc.

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Section: Resultsmentioning

confidence: 99%

“…5). Recently, Dabbagh et al [102][103][104][105] and others [106][107][108] have reported large stabilization energy for antibonding interactions (p * ! r * , p * !…”

Section: Charge-transfer Analysis Of Endohedral X@b 20 O 30 Nanocapsulesmentioning

confidence: 99%

Gas storage of simple molecules in boron oxide nanocapsules

Zamani

Dabbagh

Farrokhpour

2013

Int. J. Quantum Chem.

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“…GaussSum program [16] was used to obtain density of states (DOS) results. The B3LYP density functional has been previously shown to reproduce experimental properties and has been commonly used in nanostructure studies [17][18][19][20][21][22]. Vibrational frequencies were also calculated at the same level of theory to confirm that all the stationary points correspond to true minima on the potential energy surface.…”

Section: Methodsmentioning

confidence: 99%

Theoretical study of carbonyl sulfide adsorption on Ag-doped SiC nanotubes

2014

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“…GaussSum program has been used to obtain the DOS results [25]. The B3LYP is demonstrated to be a reliable and commonly used functional in the study of different nanostructures [26][27][28]. We have defined adsorption energy in the usual way as:…”

Section: Methodsmentioning

confidence: 99%

First-principle study of methanol adsorption on Ni (Pd)-decorated graphene

Peyghan

Moradi

2014

J IRAN CHEM SOC

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have been investigated extensively. CNTs have recently emerged as a promising substitute for materials of different properties and they have various applications in hydrogen storages, gas sensors, textiles, and many more [2][3][4][5]. In addition CNTs, graphene has attracted increasing scientific and technological interests because of its special electronic and mechanical features [6,7]. In graphene research, molecular interaction (e.g., of NO 2 , NH 3 , and so forth) with the graphene surface is a subfield of considerable interest because of potential applications such as chemical sensors, gas storages, and electronic devices [8,9]. The reactivity of these nanotubes is often adjusted by doping or decoration with other elements. It is important to understand and be able to quantify the modification of the surface properties by the addition of such elements. In recent years, metal dispersed carbon nanostructures have been approved to be efficient for gas storage because of their light weight, diversity in structures, large surface area, and interesting hydrogen adsorption properties [10][11][12][13]. Most of the results suggest that the adsorption energy of the gas molecule on decorated carbon-based systems increases compared with their pristine ones.Within the last years, there has been an increased interest in direct methanol fuel cells (DMFCs) as they are a promising power source for micro and portable applications, since methanol is a liquid at room temperature, has high energy density, is easy to handle, and easy to store and distribute. However, a number of issues need to be solved before DMFC can be commercially viable. These include the slow anode kinetics arising from a multi-step fuel oxidation process at the anode which results in higher anodic over potentials, and the fuel crossover from anode to cathode. The crossover not only lowers the fuel utilization, but also degrades the cathode performance and generates extra heat. Therefore, optimizing the design and the Abstract Ab initio first-principle calculations, including dispersion correction, were carried out to investigate Ni (Pd)-decorated graphene for its application as methanol storage materials. Structural optimization showed that the CH 3 OH molecule is physisorbed on the pristine sheet via van der Waals forces with the adsorption energy of −11.7 kcal/mol. It was found that unlike the pristine graphene, metal-decorated sheet can effectively interact with the CH 3 OH molecule, so that single Ni and Pd atoms prefer to bind strongly on the top of the bridge site of graphene, and each metal atom bound on the sheet may adsorb up to four CH 3 OHs. Furthermore, no bond dissociation was observed for the adsorption of CH 3 OH on Ni (Pd)-decorated graphene, which means that decorated sheet can act as a storage device for methanol safety storage. The results also indicated that decoration of the Ni and Pd atoms on the surface of graphene induces some changes in the electronic properties of the sheet and its E g remained unchanged after the adsorption of CH...

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Conformational stability and rotational energy barrier of RC60–C60R dimers: hyperconjugation versus steric effect

Cited by 9 publications

References 96 publications

Gas storage of simple molecules in boron oxide nanocapsules

Gas storage of simple molecules in boron oxide nanocapsules

Theoretical study of carbonyl sulfide adsorption on Ag-doped SiC nanotubes

First-principle study of methanol adsorption on Ni (Pd)-decorated graphene

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