Bhunia Snehasis, Vyas Nidhi, Sahu Chandan, Ojha Animesh K
Department of Physics, Motilal Nehru National Institute of Technology, Allahabad, 211004, India.
J Mol Model. 2014 Nov;20(11):2481. doi: 10.1007/s00894-014-2481-4. Epub 2014 Oct 22.
Structural, electronic, and magnetic properties of ScN (N=2-14) clusters have been investigated using density functional theory (DFT) calculations. Different spin states isomer for each cluster size has been optimized with symmetry relaxation. The structural stability, dissociation energy, binding energy, spin stability, vertical ionization energy, electron affinity, chemical hardness, and size dependent magnetic moment per atom are calculated for the energetically most stable spin isomer for each size. The structural stability for a specific size cluster has been explained in terms of atomic shell closing effect, close packed symmetric structure, and chemical bonding. Spin stability of each cluster size is determined by calculating the value of spin gaps. The maximum value for second-order energy difference is observed for the clusters of size N = 2, 6, 11, and 13, which implies that these clusters are relatively more stable. The magnetic moment per atom corresponding to lowest energy structure has also been calculated. The magnetic moment per atom corresponding to lowest energy structures has been calculated. The calculated values of magnetic moment per atom vary in an oscillatory fashion with cluster size. The calculated results are compared with the available experimental data.
利用密度泛函理论（DFT）计算研究了ScN（N = 2 - 14）团簇的结构、电子和磁性性质。对每个团簇尺寸的不同自旋态异构体进行了对称性弛豫优化。针对每个尺寸能量上最稳定的自旋异构体，计算了结构稳定性、离解能、结合能、自旋稳定性、垂直电离能、电子亲和能、化学硬度以及每个原子的尺寸依赖性磁矩。根据原子壳层闭合效应、密堆积对称结构和化学键，解释了特定尺寸团簇的结构稳定性。通过计算自旋能隙值来确定每个团簇尺寸的自旋稳定性。对于尺寸为N = 2、6、11和13的团簇，观察到二阶能量差的最大值，这意味着这些团簇相对更稳定。还计算了对应于最低能量结构的每个原子的磁矩。对应于最低能量结构的每个原子的磁矩已被计算出来。计算得到的每个原子的磁矩值随团簇尺寸呈振荡变化。将计算结果与现有的实验数据进行了比较。
