<?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>2448-5691</journal-id>
<journal-title><![CDATA[Mundo nano. Revista interdisciplinaria en nanociencias y nanotecnología]]></journal-title>
<abbrev-journal-title><![CDATA[Mundo nano]]></abbrev-journal-title>
<issn>2448-5691</issn>
<publisher>
<publisher-name><![CDATA[Universidad Nacional Autónoma de México, Instituto de Ciencias Aplicadas y Tecnología]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S2448-56912022000200301</article-id>
<article-id pub-id-type="doi">10.22201/ceiich.24485691e.2022.29.69699</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Oligomeric approach to 2D materials modeling]]></article-title>
<article-title xml:lang="es"><![CDATA[Enfoque oligómero para simulación de materiales 2D]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Fomine]]></surname>
<given-names><![CDATA[Serguei]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Vallejo Narváez]]></surname>
<given-names><![CDATA[Wilmer Esteban]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Vera de la Garza]]></surname>
<given-names><![CDATA[César Gabriel]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Solís Rodríguez]]></surname>
<given-names><![CDATA[Luis Daniel]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Nacional Autónoma de México Instituto de Investigaciones en Materiales ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Mexico</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>12</month>
<year>2022</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>12</month>
<year>2022</year>
</pub-date>
<volume>15</volume>
<numero>29</numero>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S2448-56912022000200301&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S2448-56912022000200301&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S2448-56912022000200301&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract: Oligomeric approach has been originally developed to study electronic properties of conjugated polymers. This approach allows to access electronic properties of 1D systems otherwise difficult to calculate. We successfully extended this method to study electronic properties of 2D materials. In this review we summarize our recent work in this area. It has been established that large graphene nanoflake possess multiconfigurational singlet or even high spin ground state. Doping of 2D systems has also been explored and it has been demonstrated that doping allows to tune their electronic properties, including ionization potentials, electron affinities, reorganization energies and the very nature of the ground state. The electronic properties of novel 2D allotropies of carbon, phosphorus, germanium and silicon have been studied as well as their complexes with Li. Heterostructures, of different 2D allotropies are readily formed. This is an alternative method for tuning of their electronic properties.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen: El enfoque oligomérico se desarrolló originalmente para estudiar las propiedades electrónicas de los polímeros conjugados. Este método permite acceder a las propiedades electrónicas de los sistemas 1D que de otro modo son difíciles de calcular. Hemos empleado con éxito este método para estudiar las propiedades electrónicas de materiales 2D. En la presente revisión presentamos nuestro trabajo reciente en esta área. Se ha establecido que las nanohojuelas de grafeno grandes poseen estado fundamental multiconfiguracional o incluso uno de alto espín. También, se ha estudiado el dopaje de sistemas 2D y se ha demostrado que este permite modificar sus propiedades electrónicas, tales como los potenciales de ionización, afinidades electrónicas, energías de reorganización y la naturaleza del estado fundamental. Se han estudiado las propiedades electrónicas de las nuevas formas alotrópicas 2D de carbono, fósforo, germanio y silicio, así como sus complejos con Li. Se encontró que se forman fácilmente heteroestructuras de diferentes alotropías 2D. Este es un método alternativo para la modulación de propiedades electrónicas de dichas formas alotrópicas.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[2D-materials]]></kwd>
<kwd lng="en"><![CDATA[nanoflakes]]></kwd>
<kwd lng="en"><![CDATA[graphene allotropies]]></kwd>
<kwd lng="en"><![CDATA[oligomeric approach]]></kwd>
<kwd lng="en"><![CDATA[density functional theory]]></kwd>
<kwd lng="es"><![CDATA[materiales 2D]]></kwd>
<kwd lng="es"><![CDATA[nanohojuelas]]></kwd>
<kwd lng="es"><![CDATA[grafeno]]></kwd>
<kwd lng="es"><![CDATA[formas alotrópicas]]></kwd>
<kwd lng="es"><![CDATA[enfoque oligómero]]></kwd>
<kwd lng="es"><![CDATA[teoría de funcionales de la densidad]]></kwd>
</kwd-group>
</article-meta>
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