Boron: Metallacarbaboranes

Housecroft, Catherine E.

doi:10.1002/0470862106.ia026.pub2

Cited by 34 publications

(50 citation statements)

References 96 publications

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“…The CH 3 molecule was placed Values were obtained as the difference in energy in a vdWcorrected calculation and one without vdW correction. The boundaries of shaded regions correspond to the sum of covalent (from [10]) and vdW (from [7]) radii of relevant atoms.…”

Section: Physisorption Energies and Dynamicsmentioning

confidence: 99%

First Principles Study of Gas Adsorption Dynamics on Pristine and Defected Graphene

Wlazło

Majewski

2016

Acta Phys. Pol. A

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We present the results of ab initio calculations of gas adsorption processes on graphene. Static density functional theory framework is used to obtain adsorption energies of several species on a Stone-Wales defected graphene monolayer. The Van der Waals interaction is taken into account by a semi-empirical correction. Sites closer to the defect are found to induce stronger adsorption compared to sites further away, where the graphene crystal structure is intact. The Car-Parrinello ab initio molecular dynamics simulations are performed at high temperatures. CH3 is found to be stably physisorbed or chemisorbed at 300 K.

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Section: Physisorption Energies and Dynamicsmentioning

confidence: 99%

First Principles Study of Gas Adsorption Dynamics on Pristine and Defected Graphene

Wlazło

Majewski

2016

Acta Phys. Pol. A

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“…Metals are often characterised and distinguished from non-metals by their physical properties, i.e. the ability to conduct heat and having electric resistance directly proportional to temperature, malleability and ductility and even luster (Housecroft and Sharpe 2008;Müller 2007). These criteria, especially the temperature dependent conductivity permit a least definition of what a metal is in contrast to non-metals and metalloids.…”

Section: Introductionmentioning

confidence: 99%

What are “heavy metals” in Plant Sciences?

Appenroth

2010

Acta Physiol Plant

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Plants do not have the ability to sense physical properties of metals, e.g. specific weight. The term ''heavy metal'' was defined mainly by the specific weight of metals. The definition was often connected with the expectation that the substance should be toxic. This definition is not acceptable and also inconsistent in use as already stressed in literature. However, in Plant Sciences, the term is so widely used that it is hardly possible to eliminate it. We suggest instead defining the term in a more unequivocal way. This should be done on the basis of the periodic system of elements. Here, we suggest introducing the following three subgroups forming the group of heavy metals for use in Plant Sciences. 1st subgroup: all transition elements except La and Ac (Transition metals). 2nd subgroup: rare earth elements, subdivided in the series of lanthanides and the series of actinides including La and Ac themselves (Rare earth metals). 3rd subgroup: a heterogenous group p-elements including the metal Bi, the amphoterous oxides forming elements Al, Ga, In, Tl, Sn, Pb, Sb and Po, and the metalloids Ge, As and Te. We suggest using the term ''lead-group'' for this 3rd subgroup of heavy metals as in Toxicology and Environmental Sciences, Pb is the most prominent representative of this group.

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“…The N—O bonds in the nitrate groups range from 1.2041 (13) to 1.294 (8) Å, agreeing with an even negative charge distribution as expected. 58 …”

Section: Resultsmentioning

confidence: 99%

Experimental and Theoretical Aspects of Anion Complexes with a Thiophene-Based Cryptand

Haque

Saeed

Jahan

et al. 2016

Comments on Inorganic Chemistry

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Boron: Metallacarbaboranes

Cited by 34 publications

References 96 publications

First Principles Study of Gas Adsorption Dynamics on Pristine and Defected Graphene

First Principles Study of Gas Adsorption Dynamics on Pristine and Defected Graphene

What are “heavy metals” in Plant Sciences?

Experimental and Theoretical Aspects of Anion Complexes with a Thiophene-Based Cryptand

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