Издательство СО РАН

Издательство СО РАН

Адрес Издательства СО РАН: Россия, 630090, а/я 187
Новосибирск, Морской пр., 2

soran2.gif

Baner_Nauka_Sibiri.jpg


Яндекс.Метрика

Array
(
    [SESS_AUTH] => Array
        (
            [POLICY] => Array
                (
                    [SESSION_TIMEOUT] => 24
                    [SESSION_IP_MASK] => 0.0.0.0
                    [MAX_STORE_NUM] => 10
                    [STORE_IP_MASK] => 0.0.0.0
                    [STORE_TIMEOUT] => 525600
                    [CHECKWORD_TIMEOUT] => 525600
                    [PASSWORD_LENGTH] => 6
                    [PASSWORD_UPPERCASE] => N
                    [PASSWORD_LOWERCASE] => N
                    [PASSWORD_DIGITS] => N
                    [PASSWORD_PUNCTUATION] => N
                    [LOGIN_ATTEMPTS] => 0
                    [PASSWORD_REQUIREMENTS] => Пароль должен быть не менее 6 символов длиной.
                )

        )

    [SESS_IP] => 18.117.183.150
    [SESS_TIME] => 1713948626
    [BX_SESSION_SIGN] => 9b3eeb12a31176bf2731c6c072271eb6
    [fixed_session_id] => 86aadd5dd8e3be81cea575b53b3717b3
    [UNIQUE_KEY] => 11632248378ab3771e6ae44ba98df42b
    [BX_LOGIN_NEED_CAPTCHA_LOGIN] => Array
        (
            [LOGIN] => 
            [POLICY_ATTEMPTS] => 0
        )

)

Поиск по журналу

Журнал структурной химии

2016 год, номер 5

STRUCTURES AND MAGNETIC PROPERTIES OF Nin (n = 36-40) CLUSTERS FROM FIRST-PRINCIPLES CALCULATIONS

W. Song1, B. Wang1, K. Guo2, W. Zhang3
1Xinxiang University, Xinxiang, P. R. China
chemsw@163.com
2The Shale Oil Plant Fushun Mining Group Co., Ltd, Fushun, P. R. China
3Jilin University, Changchun, Jilin, P. R. China
zhangw_bxx@jlu.edu.cn
Ключевые слова: nickel clusters, first-principle, magnetic properties
Страницы: 916-922

Аннотация

A genetic algorithm (GA) coupled with a tight-binding (TB) interatomic potential is used to search for the low-energy structures of medium-sized Nin (n = 36-40) clusters. Structural candidates obtained from our GA search are further optimized with first-principles calculations. The medium-sized nickel clusters ranging from 36 to 40 atoms are found to favor the double-icosahedron-based structures with a Ni7 core (a pentagonal bipyramidal structure) except Ni38 cluster. The lowest-energy structure of Ni38 can be considered to be a magic cluster, which is a typical face-centered cubic structure with large stability and magnetic moment.

DOI: 10.15372/JSC20160504