<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Singh, Chandrodai Pratap</style></author><author><style face="normal" font="default" size="100%">Samal, Pragnya Paramita</style></author><author><style face="normal" font="default" size="100%">Krishnamurty, Sailaja</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study</style></title><secondary-title><style face="normal" font="default" size="100%">Theoretical Chemistry Accounts</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">BOMD</style></keyword><keyword><style  face="normal" font="default" size="100%">Bond length fluctuations</style></keyword><keyword><style  face="normal" font="default" size="100%">Endohedral doping</style></keyword><keyword><style  face="normal" font="default" size="100%">Mean squared ionic displacements (MSD)</style></keyword><keyword><style  face="normal" font="default" size="100%">Nanoclusters</style></keyword><keyword><style  face="normal" font="default" size="100%">Root mean squared</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2021</style></year><pub-dates><date><style  face="normal" font="default" size="100%">SEP</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">140</style></volume><pages><style face="normal" font="default" size="100%">132</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">In this article, thermal stability of doped Al-13 nanoclusters has been systematically investigated within the framework of density functional theory (DFT). To explain thermal stability, simulations have been carried out over a temperature range from 300 to 1100 K using Born-Oppenheimer molecular dynamics (BOMD). The atomic displacements have been quantified by calculating delta(rms,) MSD and epsilon(pro.) The thermal stability of different clusters is explained using underlined electronic properties such as HOMO-LUMO, charges and bond length.</style></abstract><issue><style face="normal" font="default" size="100%">9</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">1.702</style></custom4></record></records></xml>