<?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>S0035-001X2018000600634</article-id>
<article-id pub-id-type="doi">10.31349/revmexfis.64.634</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Modelling carbyne C12-ring calcium decorated for hydrogen storage]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Desales Guzmán]]></surname>
<given-names><![CDATA[L.A.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<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[García-Rosales]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Isidro Ortega]]></surname>
<given-names><![CDATA[F.J.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Instituto Tecnológico de Toluca División de Estudios de Posgrado e Investigación ]]></institution>
<addr-line><![CDATA[Metepec Estado de México]]></addr-line>
<country>Mexico</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Instituto Tecnológico de Toluca División de Estudios de Posgrado e Investigación ]]></institution>
<addr-line><![CDATA[Metepec Estado de México]]></addr-line>
<country>Mexico</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Instituto Tecnológico de Toluca División de Estudios de Posgrado e Investigación ]]></institution>
<addr-line><![CDATA[Metepec Estado de México]]></addr-line>
<country>Mexico</country>
</aff>
<aff id="Af4">
<institution><![CDATA[,Instituto Tecnológico de Toluca División de Estudios de Posgrado e Investigación ]]></institution>
<addr-line><![CDATA[Metepec Estado de México]]></addr-line>
<country>Mexico</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>12</month>
<year>2018</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>12</month>
<year>2018</year>
</pub-date>
<volume>64</volume>
<numero>6</numero>
<fpage>634</fpage>
<lpage>641</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S0035-001X2018000600634&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S0035-001X2018000600634&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S0035-001X2018000600634&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract We computationally investigate the hydrogen storage properties of C   &#8203;  12 carbyne structure decorated with calcium (Ca) atoms adsorbed on its outer surface. The calculations are carried out on DFT-GGA-PW91 and DFT-GGA-PBE levels of theory as implemented in the modeling and simulation Materials Studio program. To account for the dispersion (van der Waals) interactions we also carry out calculations using DFT-D method of Grimme. Dmol    &#8203;  3 is used to calculate, total energies, charge density HOMO-LUMO and Mulliken population analysis. Based on these results, up to six H   &#8203;  2 molecules per Ca atom can be physisorbed with an average energy of 0.1890 eV (PW91) and 0.3204 (DFT-D) per H   &#8203;  2 molecule. This physisorption leads to 6.16 weight percentage (wt %) for the gravimetric hydrogen storage capacity. According to these results, the calcium-decorated carbyne C   &#8203;  12 structure is a good candidate for hydrogen storage with application to fuel cells.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Carbyne]]></kwd>
<kwd lng="en"><![CDATA[hydrogen storage]]></kwd>
<kwd lng="en"><![CDATA[calcium decorated]]></kwd>
<kwd lng="en"><![CDATA[Dmol3]]></kwd>
<kwd lng="en"><![CDATA[physisorption]]></kwd>
<kwd lng="en"><![CDATA[88.30.R-]]></kwd>
<kwd lng="en"><![CDATA[88.20.fn]]></kwd>
</kwd-group>
</article-meta>
</front><back>
<ref-list>
<ref id="B1">
<label>1</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Kayanuma]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Nagashima]]></surname>
<given-names><![CDATA[U.]]></given-names>
</name>
<name>
<surname><![CDATA[Nishihara]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Kyotani]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Ogawa]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
</person-group>
<source><![CDATA[Chem. Phys. Lett.]]></source>
<year>2010</year>
<volume>495</volume>
<page-range>251-5</page-range></nlm-citation>
</ref>
<ref id="B2">
<label>2</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Wu]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Xia]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Phys. Chem]]></source>
<year>2011</year>
<volume>115</volume>
<page-range>23221-5</page-range></nlm-citation>
</ref>
<ref id="B3">
<label>3</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Er]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Wijs]]></surname>
<given-names><![CDATA[G. A. de]]></given-names>
</name>
<name>
<surname><![CDATA[Brocks]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Mater. Chem. A]]></source>
<year>2015</year>
<volume>3</volume>
<page-range>7710-4</page-range></nlm-citation>
</ref>
<ref id="B4">
<label>4</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Jena]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Phys. Chem. Lett.]]></source>
<year>2011</year>
<volume>2</volume>
<page-range>206-11</page-range></nlm-citation>
</ref>
<ref id="B5">
<label>5</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Niaz]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Manzoor]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Pandith]]></surname>
<given-names><![CDATA[A. H.]]></given-names>
</name>
</person-group>
<source><![CDATA[Renew. Sustain. Energy Rev.]]></source>
<year>2015</year>
<volume>50</volume>
<page-range>457-69</page-range></nlm-citation>
</ref>
<ref id="B6">
<label>6</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Isidro-Ortega]]></surname>
<given-names><![CDATA[F. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Pacheco-Sánchez]]></surname>
<given-names><![CDATA[J. H.]]></given-names>
</name>
<name>
<surname><![CDATA[Desales-Guzmán]]></surname>
<given-names><![CDATA[L. A.]]></given-names>
</name>
</person-group>
<source><![CDATA[Int. J. Hydrogen Energy]]></source>
<year>2017</year>
<volume>42</volume>
<page-range>30704-17</page-range></nlm-citation>
</ref>
<ref id="B7">
<label>7</label><nlm-citation citation-type="">
<collab>Hydrogen storage | department of energy</collab>
<source><![CDATA[Energy.gov.]]></source>
<year>2018</year>
</nlm-citation>
</ref>
<ref id="B8">
<label>8</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ströbel]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Garche]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Moseley]]></surname>
<given-names><![CDATA[P. T.]]></given-names>
</name>
<name>
<surname><![CDATA[Jörissen]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Wolf]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Power Sources]]></source>
<year>2006</year>
<volume>159</volume>
<page-range>781-801</page-range></nlm-citation>
</ref>
<ref id="B9">
<label>9</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Dillon]]></surname>
<given-names><![CDATA[A. C.]]></given-names>
</name>
<name>
<surname><![CDATA[Jones]]></surname>
<given-names><![CDATA[K. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Bekkedahl]]></surname>
<given-names><![CDATA[T. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Kiang]]></surname>
<given-names><![CDATA[C. H.]]></given-names>
</name>
<name>
<surname><![CDATA[Bethune]]></surname>
<given-names><![CDATA[D. S.]]></given-names>
</name>
<name>
<surname><![CDATA[Heben]]></surname>
<given-names><![CDATA[M. J.]]></given-names>
</name>
</person-group>
<source><![CDATA[Nature]]></source>
<year>1997</year>
<volume>386</volume>
<page-range>377-9</page-range></nlm-citation>
</ref>
<ref id="B10">
<label>10</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Liu]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Fan]]></surname>
<given-names><![CDATA[Y. Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Liu]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Cong]]></surname>
<given-names><![CDATA[H. T.]]></given-names>
</name>
<name>
<surname><![CDATA[Cheng]]></surname>
<given-names><![CDATA[H. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Dresselhaus]]></surname>
<given-names><![CDATA[M. S.]]></given-names>
</name>
</person-group>
<source><![CDATA[Science]]></source>
<year>1999</year>
<volume>286</volume>
</nlm-citation>
</ref>
<ref id="B11">
<label>11</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Schur]]></surname>
<given-names><![CDATA[D. V.]]></given-names>
</name>
</person-group>
<source><![CDATA[Int. J. Hydrogen Energy]]></source>
<year>2002</year>
<volume>27</volume>
<page-range>1063-9</page-range></nlm-citation>
</ref>
<ref id="B12">
<label>12</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Nechaev]]></surname>
<given-names><![CDATA[Y. S.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Nano Res.]]></source>
<year>2010</year>
<volume>12</volume>
<page-range>1-44</page-range></nlm-citation>
</ref>
<ref id="B13">
<label>13</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Patchkovskii]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Tse]]></surname>
<given-names><![CDATA[J. S.]]></given-names>
</name>
<name>
<surname><![CDATA[Yurchenko]]></surname>
<given-names><![CDATA[S. N.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhechkov]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Heine]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Seifert]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
</person-group>
<source><![CDATA[Proc. Natl. Acad. Sci.]]></source>
<year>2005</year>
<volume>102</volume>
<page-range>10439-44</page-range></nlm-citation>
</ref>
<ref id="B14">
<label>14</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhang]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Ji]]></surname>
<given-names><![CDATA[W. X.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhao]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Phys. Status Solidi Basic Res.]]></source>
<year>2015</year>
<volume>252</volume>
<page-range>2072-8</page-range></nlm-citation>
</ref>
<ref id="B15">
<label>15</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sorokin]]></surname>
<given-names><![CDATA[P. B.]]></given-names>
</name>
<name>
<surname><![CDATA[Lee]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Antipina]]></surname>
<given-names><![CDATA[L. Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Singh]]></surname>
<given-names><![CDATA[A. K.]]></given-names>
</name>
<name>
<surname><![CDATA[Yakobson]]></surname>
<given-names><![CDATA[B. I.]]></given-names>
</name>
</person-group>
<source><![CDATA[Nano Lett.]]></source>
<year>2011</year>
<volume>11</volume>
<page-range>2660-5</page-range></nlm-citation>
</ref>
<ref id="B16">
<label>16</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Du]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Sun]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
</person-group>
<source><![CDATA[Int. J. Hydrogen Energy]]></source>
<year>2016</year>
<volume>41</volume>
<page-range>5276-83</page-range></nlm-citation>
</ref>
<ref id="B17">
<label>17</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Lee]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Ihm]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Cohen]]></surname>
<given-names><![CDATA[M. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Louie]]></surname>
<given-names><![CDATA[S. G.]]></given-names>
</name>
</person-group>
<source><![CDATA[Nano Lett.]]></source>
<year>2010</year>
<volume>10</volume>
<page-range>793-8</page-range></nlm-citation>
</ref>
<ref id="B18">
<label>18</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Wu]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhang]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhu]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Phys. Chem. C]]></source>
<year>2009</year>
<volume>113</volume>
<page-range>7052-7</page-range></nlm-citation>
</ref>
<ref id="B19">
<label>19</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Lee]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Ihm]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Cohen]]></surname>
<given-names><![CDATA[M. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Louie]]></surname>
<given-names><![CDATA[S. G.]]></given-names>
</name>
</person-group>
<source><![CDATA[Nano Lett.]]></source>
<year>2010</year>
<volume>10</volume>
<page-range>793-8</page-range></nlm-citation>
</ref>
<ref id="B20">
<label>20</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gopalsamy]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Subramanian]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
</person-group>
<source><![CDATA[Int. J. Hydrogen Energy]]></source>
<year>2014</year>
<volume>39</volume>
<page-range>2549-59</page-range></nlm-citation>
</ref>
<ref id="B21">
<label>21</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Singh]]></surname>
<given-names><![CDATA[A. K.]]></given-names>
</name>
<name>
<surname><![CDATA[Yakobson]]></surname>
<given-names><![CDATA[B. I.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Mater. Sci.]]></source>
<year>2012</year>
<volume>47</volume>
<page-range>7356-66</page-range></nlm-citation>
</ref>
<ref id="B22">
<label>22</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ataca]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Aktürk]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Ciraci]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<source><![CDATA[Phys. Rev. B - Condens. Matter Mater. Phys.]]></source>
<year>2009</year>
<volume>79</volume>
<page-range>1-4</page-range></nlm-citation>
</ref>
<ref id="B23">
<label>23</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Cruz-Torres]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Castillo-Alvarado]]></surname>
<given-names><![CDATA[F. D.]]></given-names>
</name>
<name>
<surname><![CDATA[Ortiz-López]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Arellano]]></surname>
<given-names><![CDATA[J. S.]]></given-names>
</name>
</person-group>
<source><![CDATA[Rev. Mex. Fis.]]></source>
<year>2013</year>
<volume>59</volume>
<page-range>126-34</page-range></nlm-citation>
</ref>
<ref id="B24">
<label>24</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Lei]]></surname>
<given-names><![CDATA[X. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Liu]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Wu]]></surname>
<given-names><![CDATA[M. S.]]></given-names>
</name>
<name>
<surname><![CDATA[Xu]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Ouyang]]></surname>
<given-names><![CDATA[C. Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Pan]]></surname>
<given-names><![CDATA[B. C.]]></given-names>
</name>
</person-group>
<source><![CDATA[Int. J. Hydrogen Energy]]></source>
<year>2014</year>
<volume>39</volume>
<page-range>2142-8</page-range></nlm-citation>
</ref>
<ref id="B25">
<label>25</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Yoon]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Yang]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Hicke]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Geohegan]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhang]]></surname>
<given-names><![CDATA[Z.]]></given-names>
</name>
</person-group>
<source><![CDATA[Phys. Rev. Lett.]]></source>
<year>2008</year>
<volume>100</volume>
<page-range>1-4</page-range></nlm-citation>
</ref>
<ref id="B26">
<label>26</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sun]]></surname>
<given-names><![CDATA[Q.]]></given-names>
</name>
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[Q.]]></given-names>
</name>
<name>
<surname><![CDATA[Jena]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Kawazoe]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
</person-group>
<source><![CDATA[Am. Chem. Soc.]]></source>
<year>2005</year>
<volume>127</volume>
<page-range>14582-3</page-range></nlm-citation>
</ref>
<ref id="B27">
<label>27</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[López]]></surname>
<given-names><![CDATA[M. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Cabria]]></surname>
<given-names><![CDATA[I.]]></given-names>
</name>
<name>
<surname><![CDATA[Alonso]]></surname>
<given-names><![CDATA[J. A.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Phys. Chem. C]]></source>
<year>2014</year>
<volume>118</volume>
<page-range>5081-90</page-range></nlm-citation>
</ref>
<ref id="B28">
<label>28</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Hu]]></surname>
<given-names><![CDATA[Y. H.]]></given-names>
</name>
</person-group>
<source><![CDATA[Phys. Lett. Sect. A Gen. At. Solid State Phys.]]></source>
<year>2009</year>
<volume>373</volume>
<page-range>3554-7</page-range></nlm-citation>
</ref>
<ref id="B29">
<label>29</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Liu]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Artyukhov]]></surname>
<given-names><![CDATA[V. I.]]></given-names>
</name>
<name>
<surname><![CDATA[Lee]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Xu]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Yakobson]]></surname>
<given-names><![CDATA[B. I.]]></given-names>
</name>
</person-group>
<source><![CDATA[ACS Nano]]></source>
<year>2013</year>
<volume>7</volume>
<page-range>10075-82</page-range></nlm-citation>
</ref>
<ref id="B30">
<label>30</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Delley]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Chem. Phys.]]></source>
<year>1990</year>
<volume>92</volume>
<page-range>508-17</page-range></nlm-citation>
</ref>
<ref id="B31">
<label>31</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Delley]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Chem. Phys.]]></source>
<year>2000</year>
<volume>113</volume>
<page-range>7756-64</page-range></nlm-citation>
</ref>
<ref id="B32">
<label>32</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Perdew]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
</person-group>
<source><![CDATA[Physical Review B]]></source>
<year>1992</year>
<volume>45</volume>
<page-range>13244-9</page-range></nlm-citation>
</ref>
<ref id="B33">
<label>33</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Perdew]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Yue]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
</person-group>
<source><![CDATA[Physical Review B]]></source>
<year>1986</year>
<volume>33</volume>
<page-range>8800-2</page-range></nlm-citation>
</ref>
<ref id="B34">
<label>34</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Brooks]]></surname>
<given-names><![CDATA[B. R.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Comput. Chem.]]></source>
<year>2009</year>
<volume>30</volume>
<page-range>1545-614</page-range></nlm-citation>
</ref>
<ref id="B35">
<label>35</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sladkov]]></surname>
<given-names><![CDATA[A. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Kasatochkin]]></surname>
<given-names><![CDATA[V. I.]]></given-names>
</name>
<name>
<surname><![CDATA[Kudryavtsev]]></surname>
<given-names><![CDATA[Y. P.]]></given-names>
</name>
<name>
<surname><![CDATA[Korshak]]></surname>
<given-names><![CDATA[V. V.]]></given-names>
</name>
</person-group>
<source><![CDATA[Bull. Acad. Sci. USSR Div. Chem. Sci.]]></source>
<year>1968</year>
<volume>17</volume>
<page-range>2560-5</page-range></nlm-citation>
</ref>
<ref id="B36">
<label>36</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Heimann]]></surname>
<given-names><![CDATA[R. B.]]></given-names>
</name>
<name>
<surname><![CDATA[Kleiman]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Salansky]]></surname>
<given-names><![CDATA[N. M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Nature]]></source>
<year>1983</year>
<volume>306</volume>
<page-range>164-7</page-range></nlm-citation>
</ref>
<ref id="B37">
<label>37</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Atkins]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Paula]]></surname>
<given-names><![CDATA[J. De]]></given-names>
</name>
<name>
<surname><![CDATA[Friedman]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
</person-group>
<source><![CDATA[Physical chemistry]]></source>
<year>2014</year>
<edition>1st</edition>
<publisher-loc><![CDATA[Oxford ]]></publisher-loc>
<publisher-name><![CDATA[Oxford University Press]]></publisher-name>
</nlm-citation>
</ref>
</ref-list>
</back>
</article>
