<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>1870-249X</journal-id>
<journal-title><![CDATA[Journal of the Mexican Chemical Society]]></journal-title>
<abbrev-journal-title><![CDATA[J. Mex. Chem. Soc]]></abbrev-journal-title>
<issn>1870-249X</issn>
<publisher>
<publisher-name><![CDATA[Sociedad Química de México A.C.]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S1870-249X2016000400200</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Carbon Nitride Nanotube as a Chemical Sensor for Melamine: A Theoretical Study]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Moradi]]></surname>
<given-names><![CDATA[Reza]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Hosseini]]></surname>
<given-names><![CDATA[Javad]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Islamic Azad University Department of Chemistry ]]></institution>
<addr-line><![CDATA[Tuyserkan ]]></addr-line>
<country>Iran</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>12</month>
<year>2016</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>12</month>
<year>2016</year>
</pub-date>
<volume>60</volume>
<numero>4</numero>
<fpage>200</fpage>
<lpage>206</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2016000400200&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2016000400200&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2016000400200&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract: The interaction of a melamine molecule with a carbon nitride nanotube (CNNT) was explored by means of dispersion-corrected density functional calculations. It was found that melamine prefers to be adsorbed on the porous site of the tube wall with the adsorption energy of -21.9 kcal/mol. This adsorption process significantly shifts the HOMO of the tube to higher energies, thereby reducing the gap of the tube from 3.97 to 2.65 eV. Moreover, the work function is slightly decreased which can facilitate the field electron emission from the tube surface. It is expected that CNNT can be a promising candidate for sensor devices in detecting the melamine molecule with short recovery time and high sensitivity.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen: Se exploró la interacción de una molécula de melanina con nanotubos de carbono nitrógeno (NTCN) mediante cálculos de funcionales de la densidad con correcciones de dispersión. Se encontró que la melanina prefiera absorberse en los sitios porosos de las paredes del tubo, con energías de adsorción de -21.9 kcal/mol. Este proceso de adsorción desplaza significativamente el HOMO del tubo a energías más altas, reduciendo de este modo la brecha HOMO-LUMO del tubo de 3.97 a 2.65 eV. Además, la función trabajo disminuye ligeramente, lo que puede facilitar la emisión electrónica de campo desde la superficie de los tubos. Se espera que los NTCN puedan ser candidatos prometedores para dispositivos sensores en la detección de la molécula de melanina con tiempos de recuperación cortos y alta sensibilidad.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Carbon nitride nanotube]]></kwd>
<kwd lng="en"><![CDATA[Melamine]]></kwd>
<kwd lng="en"><![CDATA[Sensor]]></kwd>
<kwd lng="en"><![CDATA[Density functional theory]]></kwd>
<kwd lng="es"><![CDATA[nanotubos de carbono nitrógeno]]></kwd>
<kwd lng="es"><![CDATA[melanina]]></kwd>
<kwd lng="es"><![CDATA[sensor]]></kwd>
<kwd lng="es"><![CDATA[teoría de funcionales de la densidad]]></kwd>
</kwd-group>
</article-meta>
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