摘要： 本文采用职称论文发表第一性原理的方法对M13Pt42（M=Al，Ga，In，Mg，Ca，Sr）正二十面体纳米材料的物理特性及电子特性进行了研究。M13Pt42由内核M13和外壳Pt42构成，其中M13并非传统的过渡金属。研究结果表明，从核壳作用能以及溶解势来看，Mg13Pt42, Al13Pt42和Ga13Pt42作为燃料电池的催化剂拥有较好的稳定性。从它们的态密度以及电荷密度的来分析，III族元素与Pt壳是通过p-d轨道耦合的方式相互作用的，而II族元素是通过d-d轨道耦合的方式相互作用的。另外，O原子在材料上的吸附能与材料表面Pt原子得到的电荷有密切关系。
关键词： 铂团簇；键长；局域态密度； d带中心

RUAN Chengji^1,， CHEN Xi^2,， LI Xuechao^1,， HAN Lihong^1,， ZHANG Chunfang^3,， LU Pengfei^1,*， GUAN Pengfei^3,

（  1、State Key Laboratory of Information Photonics and Optical Communications, Ministry of Education, Beijing University of Posts and Telecommunications (BUPT), P.O. Box 72, Beijing 100876, China；       2、School of Ethnic Minority Education, BUPT, P.O. Box 306, Beijing, China；       3、Beijing Computational Science Research Center, Beijing 100084, China；  ）

Abstract： The structural and electronic properties of the M13Pt42 (M=Al, Ga, In, Mg, Ca, Sr) clusters, in which the core-shell icosahedral M13 substructures are non-transition metal (TM) elements, are investigated by using first-principles method. Our calculations show that Mg13Pt42, Al13Pt42, Ga13Pt42 acted as oxygen reduction reaction (ORR) catalysts is stable while considering both the core-shell interaction energy (Ecs) and the potential energy (Udiss). By analyzing the Partial Density of State (PDOS), we find that it is more favorable to form p-d hybridization than to form d-d hybridization when p-block element cores interact with Pt shell. The absorption energies of O atom show that the adsorption energy of surface is closely related to the charge that the surface gains. Our work may find out new Pt-alloy catalysts for enhancing the ORR activity.
Keywords： Platinum clusters;bond length ; partial density of states; d-band center