Stability of small Ni-Ti bimetallic clusters studied by density functional theory

The low-energy structures and the electronic and themagnetic properties of small NiNiNi$_{m}$Ti$_{n}$ clusters, lowest-energy structure,electronic and magnetic propertiesProject supported by the NationalNatural Science Foundation of China (Grant No.~10874039), and theNatural Science Foundation of Hebei Province of China (GrantNos.~A2009000246 and 2009000243).3120A, 3640B, 2110K7/3/2009 12:00:00 AMThe low-energy structures and the electronic and themagnetic properties of small NiNiNi$_{m}$Ti$_{n}$ clusters, lowest-energy structure,electronic and magnetic propertiesProject supported by the NationalNatural Science Foundation of China (Grant No.~10874039), and theNatural Science Foundation of Hebei Province of China (GrantNos.~A2009000246 and 2009000243).3120A, 3640B, 2110K7/3/2009 12:00:00 AMThe low-energy structures and the electronic and themagnetic properties of small Ni$_{n}$Ti$_{n}$ ($n=1$--$6$) andNi$_{m}$Ti$_{n}$ ($1 le n le 4$, $1 le m le 4$, $n ne m$)clusters are investigated by performing all-electron calculationsbased on density functional theory. Ground states and severalisomers near the ground states are determined for these clusters.The results indicate that the growth of small Ni$_{m}$Ti$_{n}$clusters prefers to form rich Ti--Ni and Ti--Ti bonds. When thepercentage of titanium atoms is significantly greater than that ofnickel atoms, the nickel atoms are most frequently found abovethe surface; in contrast, the titanium atoms prefer the bridgingsites. A M"{u}lliken spin population analysis indicates that thetotal spin of titanium-nickel clusters is not always zero.http://cpb.iphy.ac.cn/CN/10.1088/1674-1056/19/4/043102https://cpb.iphy.ac.cn/CN/article/downloadArticleFile.do?attachType=PDF&id=111644NimTin;clusters;lowest-energy;structure;electronic;and;magnetic;propertiesThe low-energy structures and the electronic and the magnetic properties of small Nin Tin(n = 1-6) and Ni m Ti n(1 ≤ n ≤ 4,1 ≤ m ≤ 4,n ≠ m) clusters are investigated by performing all-electron calculations based on density functional theory.Ground states and several isomers near the ground states are determined for these clusters.The results indicate that the growth of small Ni m Ti n clusters prefers to form rich Ti-Ni and Ti-Ti bonds.When the percentage of titanium atoms is significantly greater than that of nickel atoms,the nickel atoms are most frequently found above the surface;in contrast,the titanium atoms prefer the bridging sites.A Mu¨lliken spin population analysis indicates that the total spin of titanium-nickel clusters is not always zero.

Stability of small Ni－Ti bimetallic clusters studied by density functional theory

The low-energy structures and the electronic and themagnetic properties of small NiNiNi$_{m}$Ti$_{n}$ clusters, lowest-energy structure,electronic and magnetic propertiesProject supported by the NationalNatural Science Foundation of China (Grant No.~10874039), and theNatural Science Foundation of Hebei Province of China (GrantNos.~A2009000246 and 2009000243).3120A, 3640B, 2110K7/3/2009 12:00:00 AMThe low-energy structures and the electronic and themagnetic properties of small Ni$_{n}$Ti$_{n}$ ($n=1$--$6$) andNi$_{m}$Ti$_{n}$ ($1 le n le 4$, $1 le m le 4$, $n ne m$)clusters are investigated by performing all-electron calculationsbased on density functional theory. Ground states and severalisomers near the ground states are determined for these clusters.The results indicate that the growth of small Ni$_{m}$Ti$_{n}$clusters prefers to form rich Ti--Ni and Ti--Ti bonds. When thepercentage of titanium atoms is significantly greater than that ofnickel atoms, the nickel atoms are most frequently found abovethe surface; in contrast, the titanium atoms prefer the bridgingsites. A M"{u}lliken spin population analysis indicates that thetotal spin of titanium-nickel clusters is not always zero.