<?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>0035-001X</journal-id>
<journal-title><![CDATA[Revista mexicana de física]]></journal-title>
<abbrev-journal-title><![CDATA[Rev. mex. fis.]]></abbrev-journal-title>
<issn>0035-001X</issn>
<publisher>
<publisher-name><![CDATA[Sociedad Mexicana de Física]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S0035-001X2017000100097</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Interaction of small carbon molecules and zinc dichloride: DFT study]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Pacheco-Sánchez]]></surname>
<given-names><![CDATA[J.H.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Zaragoza-Rivera]]></surname>
<given-names><![CDATA[I.P.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Bravo-Ortega]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Instituto Tecnológico de Toluca  ]]></institution>
<addr-line><![CDATA[ Estado de México]]></addr-line>
<country>Mexico</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Instituto Tecnológico de Tlalnepantla  ]]></institution>
<addr-line><![CDATA[ Edo. Mex.]]></addr-line>
<country>Mexico</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Instituto Tecnológico y de Estudios Superiores de Monterrey  ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Mexico</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>02</month>
<year>2017</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>02</month>
<year>2017</year>
</pub-date>
<volume>63</volume>
<numero>1</numero>
<fpage>97</fpage>
<lpage>110</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S0035-001X2017000100097&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S0035-001X2017000100097&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S0035-001X2017000100097&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract The interaction between carbon molecules and zinc dichloride molecules (ZnCl2 - zinc salt) comes to be evident by means of small molecular systems of six-carbon (linear or rings) and zinc salt. The interaction is evident through the potential energy surface (PES) of the interacting system at the ground state, starting with a molecular geometry optimization of the energy in order to get equilibrium energy of potential energy surfaces PES. This is one way to start understanding of the porous form of an adsorbent material known as activated carbon. We recognize six-carbon fragments as amorphous activated carbon after geometry optimization with zinc dichloride, which appear in several planar and non-planar forms. An adsorbent material of pollution known as activated carbon can be obtained when carbon molecules are exposed to zinc salt (ZnCl2) molecules. Some cases of the morphology of these systems are accomplished at the density functional theory level (DFT) using GGA-PW91 for exchange and correlation with dnd basis functions.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen La interacción entre moléculas de carbón y moléculas de dicloruro de zinc (ZnCl2) se hace evidente por medio de sistemas moleculares de pequeñas moléculas de seis-carbones (lineales o anillos) y sal de zinc. La interacción es evidente a través de superficies de energía potencial (PES) del sistema interactuante en el estado base, empezando con una optimización de geometría molecular de la energía para obtener la energía de equilibrio de la superficie de energía potencial PES. Esta es una manera de empezar a entender la forma porosa de un material adsorbente conocido como carbón activado. Reconocemos fragmentos de seis-carbones como carbón activado amorfo con sal de zinc, que aparecen en varias formas planas y no-planas. Un material adsorbente de contaminantes se puede obtener cuando las moléculas de carbón se exponen a moléculas de sal de zinc (ZnCl2). Algunos casos de la morfología de estos sistemas se logran con un nivel de teoría de funcionales de la densidad (DFT) usando GGA-PW91 para intercambio y correlación con funciones base dnd.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Potential energy surface]]></kwd>
<kwd lng="en"><![CDATA[molecular systems]]></kwd>
<kwd lng="en"><![CDATA[geometry optimization]]></kwd>
<kwd lng="en"><![CDATA[density functional theory]]></kwd>
<kwd lng="es"><![CDATA[Superficies de energía potencial]]></kwd>
<kwd lng="es"><![CDATA[sistemas moleculares]]></kwd>
<kwd lng="es"><![CDATA[optimización de geometría]]></kwd>
<kwd lng="es"><![CDATA[teoría funcional de la densidad]]></kwd>
</kwd-group>
</article-meta>
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