<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Zhuo, K. N.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Surface passivation and orientation dependence in the electronic properties of silicon nanowires</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physics-Condensed Matter</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">arrays</style></keyword><keyword><style  face="normal" font="default" size="100%">AUGMENTED-WAVE</style></keyword><keyword><style  face="normal" font="default" size="100%">BASIS-SET</style></keyword><keyword><style  face="normal" font="default" size="100%">cells</style></keyword><keyword><style  face="normal" font="default" size="100%">initio molecular-dynamics</style></keyword><keyword><style  face="normal" font="default" size="100%">METALS</style></keyword><keyword><style  face="normal" font="default" size="100%">METHOD</style></keyword><keyword><style  face="normal" font="default" size="100%">PHYSICS</style></keyword><keyword><style  face="normal" font="default" size="100%">TOTAL-ENERGY CALCULATIONS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2013</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Apr</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000316210200011</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">14</style></number><volume><style face="normal" font="default" size="100%">25</style></volume><pages><style face="normal" font="default" size="100%">11</style></pages><isbn><style face="normal" font="default" size="100%">0953-8984</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Various surface passivations for silicon nanowires have previously been investigated to extend their stability and utility. However, the fundamental mechanisms by which such passivations alter the electronic properties of silicon nanowires have not been clearly understood thus far. In this work, we address this issue through first-principles calculations on fluorine, methyl and hydrogen passivated [110] and [111] silicon nanowires. Comparing these results, we explain how passivations may alter the electronic structure through quantum confinement and strain and demonstrate how silicon nanowires may be modelled by an infinite circular quantum well. We also discuss why [110] nanowires are more strongly influenced by their surface passivation than [111] nanowires.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000316210200011</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 107ISTimes Cited: 0Cited Reference Count: 33Cited References:      Ashcroft N.W., 1975, SOLID STATE PHYS, VHarcourt College     Bashouti MY, 2008, J PHYS CHEM C, V112, P19168, DOI 10.1021/jp8077437     Bashouti MY, 2009, SMALL, V5, P2761, DOI 10.1002/smll.200901402     Bashouti MY, 2009, PHYS CHEM CHEM PHYS, V11, P3845, DOI 10.1039/b820559k     BLOCHL PE, 1994, PHYS REV B, V50, P17953, DOI 10.1103/PhysRevB.50.17953     Boukai AI, 2008, NATURE, V451, P168, DOI 10.1038/nature06458     Engel Y, 2010, ANGEW CHEM INT EDIT, V49, P6830, DOI 10.1002/anie.201000847     Gao XPA, 2010, NANO LETT, V10, P547, DOI 10.1021/nl9034219     Garnett E, 2010, NANO LETT, V10, P1082, DOI 10.1021/nl100161z     Haick H, 2006, J AM CHEM SOC, V128, P8990, DOI 10.1021/ja056785w     Kim JY, 2012, IEEE T NANOTECHNOL, V11, P782, DOI 10.1109/TNANO.2012.2197683     Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169     Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0     KRESSE G, 1993, PHYS REV B, V47, P558, DOI 10.1103/PhysRevB.47.558     Kresse G, 1999, PHYS REV B, V59, P1758, DOI 10.1103/PhysRevB.59.1758     KRESSE G, 1994, PHYS REV B, V49, P14251, DOI 10.1103/PhysRevB.49.14251     Leu PW, 2008, PHYS REV B, V77, DOI 10.1103/PhysRevB.77.235305     Leu PW, 2006, PHYS REV B, V73, DOI 10.1103/PhysRevB.73.195320     Migas DB, 2008, J APPL PHYS, V104, DOI 10.1063/1.2956864     Momma K, 2011, J APPL CRYSTALLOGR, V44, P1272, DOI 10.1107/S0021889811038970     Ng MF, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.155435     Nolan M, 2007, NANO LETT, V7, P34, DOI 10.1021/nl061888d     PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048     Press W H, 2007, NUMERICAL RECIPES AR, P207     Robinett RW, 2003, EUR J PHYS, V24, P231, DOI 10.1088/0143-0807/24/3/302     Shan B, 2005, PHYS REV LETT, V94, DOI 10.1103/PhysRevLett.94.236602     Shen XJ, 2010, ACS NANO, V4, P5869, DOI 10.1021/nn101980x     Swain BS, 2010, CURR APPL PHYS, V10, pS439, DOI 10.1016/j.cap.2009.12.029     Wu ZG, 2009, NANO LETT, V9, P2418, DOI 10.1021/nl9010854     Yan JA, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.115319     YEH CY, 1994, PHYS REV B, V50, P14405, DOI 10.1103/PhysRevB.50.14405     Zhao XY, 2004, PHYS REV LETT, V92, DOI 10.1103/PhysRevLett.92.125502     Zheng GF, 2010, NANO LETT, V10, P3179, DOI 10.1021/nl1020975Zhuo, Keenan Chou, Mei-YinChou, Mei-Yin/D-3898-2012US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DEFG 02-97ER45632]This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DEFG 02-97ER45632. Computational resources were provided by the National Energy Research Scientific Computing Center (NERSC). K Zhuo thanks the hospitality of Academia Sinica where some of the calculations were performed.Iop publishing ltdBristol&lt;/p&gt;
</style></notes><custom7><style face="normal" font="default" size="100%">145501</style></custom7><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. Acad Sinica, Inst Atom &amp; Mol Sci, Taipei 10617, Taiwan.Zhuo, KN (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.meiyin.chou@physics.gatech.edu</style></auth-address></record></records></xml>