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Published in 2019 at "Journal of Cluster Science"
DOI: 10.1007/s10876-019-01609-5
Abstract: Using density functional theory method, we have studied O2 and CO molecules adsorption on the Pt13 and Pt12Cu clusters, respectively. Analysis of the adsorption energies, O–O bond length, and natural bond orbital (NBO) charge indicates…
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Keywords:
adsorption;
adsorption molecules;
molecules pt12cu;
pt12cu cluster ... See more keywords
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Published in 2017 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2016.10.052
Abstract: Abstract We determine the chemical activity of (a) carbon site of pristine graphene (pG), (b) Stone-Wales (SW) defect site, and (c) Single-vacancy of graphene (vG) site towards the adsorption of CO and CO 2 molecules,…
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Keywords:
investigation adsorption;
adsorption;
adsorption molecules;
molecules graphene ... See more keywords
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Published in 2017 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2017.08.239
Abstract: Abstract The structural stability and electronic properties of silicane nanoribbon (SiNR) and silicane nanoring (SiNRG) are studied using density functional theory method. The formation energy of SiNR and SiNRG confirms the stable structure. The formation…
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Keywords:
adsorption;
adsorption molecules;
properties silicane;
energy ... See more keywords
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Published in 2017 at "Surface Science"
DOI: 10.1016/j.susc.2016.09.007
Abstract: Abstract Adsorption of CO molecules on Si(111)-(7×7) is investigated by using scanning tunneling microscopy (STM) and density-functional theory calculations. The most reactive site on the Si(111)-(7×7) surface is the corner adatom in the faulted half…
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Keywords:
adsorption;
adsorption molecules;
microscopy;
molecules 111 ... See more keywords